diff --git a/pwiz/data/common/cv.cpp b/pwiz/data/common/cv.cpp index 8273ddac14..fdc01c66fd 100644 --- a/pwiz/data/common/cv.cpp +++ b/pwiz/data/common/cv.cpp @@ -1162,7 +1162,7 @@ const TermInfo termInfos_[] = {MS_retention_time_s__OBSOLETE, "MS:1001114", "retention time(s)", "Retention time of the spectrum from the source file.", true}, {MS_scan_number_s__OBSOLETE, "MS:1001115", "scan number(s)", "OBSOLETE: use spectrumID attribute of SpectrumIdentificationResult. Take from mzData.", true}, {MS_single_protein_identification_statistic, "MS:1001116", "single protein identification statistic", "Results specific for one protein as part of a protein ambiguity group (a result not valid for all the other proteins in the protein ambiguity group).", false}, - {MS_theoretical_mass, "MS:1001117", "theoretical mass", "The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier.", false}, + {MS_theoretical_neutral_mass, "MS:1001117", "theoretical neutral mass", "The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier.", false}, {MS_param__b_ion, "MS:1001118", "param: b ion", "Parameter information, type of product: b ion with charge on the N-terminal side.", false}, {MS_param__c_ion, "MS:1001119", "param: c ion", "Parameter information, type of product: c ion with charge on the N-terminal side.", false}, {MS_SEQUEST_FormatAndLinks, "MS:1001120", "SEQUEST:FormatAndLinks", "", false}, @@ -1226,6 +1226,8 @@ const TermInfo termInfos_[] = {MS_database_EST, "MS:1001178", "database EST", "Expressed sequence tag nucleotide sequence database.", false}, {MS_Cleavage_agent_regular_expression, "MS:1001180", "Cleavage agent regular expression", "Regular expressions for cleavage enzymes.", false}, {MS_search_statistics, "MS:1001184", "search statistics", "The details of the actual run of the search.", false}, + {MS_Mobilion_MBI_format, "MS:1001185", "Mobilion MBI format", "Mobilion MBI file format.", false}, + {MS_Mobilion_MBI_nativeID_format, "MS:1001186", "Mobilion MBI nativeID format", "Native format defined by frame=xsd:nonNegativeInteger scan=xsd:nonNegativeInteger.", false}, {MS_modification_specificity_peptide_N_term, "MS:1001189", "modification specificity peptide N-term", "As parameter for search engine: apply the modification only at the N-terminus of a peptide.", false}, {MS_modification_specificity_peptide_C_term, "MS:1001190", "modification specificity peptide C-term", "As parameter for search engine: apply the modification only at the C-terminus of a peptide.", false}, {MS_p_value_OBSOLETE, "MS:1001191", "p-value", "Quality estimation by p-value.", true}, @@ -2357,7 +2359,7 @@ const TermInfo termInfos_[] = {MS_site_global_FDR, "MS:1002339", "site:global FDR", "Estimation of global false discovery rate of peptides with a post-translational modification.", false}, {MS_ProteomeXchange_project_tag, "MS:1002340", "ProteomeXchange project tag", "Tag that can be added to a ProteomeXchange dataset, to enable the grouping of datasets. One tag can be used for indicating that a given dataset is part of a bigger project, like e.g. the Human Proteome Project.", false}, {MS_second_pass_peptide_identification, "MS:1002341", "second-pass peptide identification", "A putative identified peptide found in a second-pass search of protein sequences selected from a first-pass search.", false}, - {MS_MZmine, "MS:1002342", "MZmine", "A framework for differential analysis of mass spectrometry data.", false}, + {MS_mzmine, "MS:1002342", "mzmine", "A framework for differential analysis of mass spectrometry data.", false}, {MS_ion_stability_type_OBSOLETE, "MS:1002343", "ion stability type", "Stability type of the ion.", true}, {MS_Maltcms, "MS:1002344", "Maltcms", "Modular Application Toolkit for Chromatography Mass-Spectrometry is an application framework mainly for developers.", false}, {MS_PSM_level_attribute, "MS:1002345", "PSM-level attribute", "Attribute of a single peptide-spectrum match.", false}, @@ -3417,6 +3419,20 @@ const TermInfo termInfos_[] = {MS_Scout_score, "MS:1003408", "Scout score", "Scout identification search engine score", false}, {MS_Stellar, "MS:1003409", "Stellar", "Thermo Scientific Stellar mass spectrometer contains a quadrupole mass filter, a collision cell, and a quadrupole linear ion trap mass analyzer.", false}, {MS_electron_beam_energy, "MS:1003410", "electron beam energy", "The kinetic energy of the electron beam used in dissociation methods induced by a free electron beam, such as electron-capture dissociation (ECD), electron-detachment dissociation (EDD), and electron-activated dissociation (EAD).", false}, + {MS_Orbitrap_IQ_X, "MS:1003411", "Orbitrap IQ-X", "Thermo Scientific Orbitrap IQ-X mass spectrometer with Tribrid architecture consisting of quadrupole mass filter, linear ion trap and Orbitrap mass analyzers.", false}, + {MS_timsTOF_Ultra_2, "MS:1003412", "timsTOF Ultra 2", "Bruker Daltonics timsTOF Ultra 2.", false}, + {MS_Kojak, "MS:1003413", "Kojak", "Kojak open-source crosslinked peptide sequence search engine developed at the Institute for Systems Biology.", false}, + {MS_Kojak_score, "MS:1003414", "Kojak:score", "The Kojak score for an individual peptide sequence, similar to Comet:xcorr.", false}, + {MS_Kojak_expectation_value, "MS:1003415", "Kojak:expectation value", "The Kojak expectation value for an individual peptide sequence.", false}, + {MS_Kojak_matched_ions, "MS:1003416", "Kojak:matched ions", "The number of matched ions for an individual peptide sequence in a Kojak result.", false}, + {MS_Kojak_consecutive_matched_ions, "MS:1003417", "Kojak:consecutive matched ions", "The highest run of consecutive matched ions for an individual peptide sequence in a Kojak result.", false}, + {MS_Kojak_delta_score, "MS:1003418", "Kojak:delta score", "The difference between the top Kojak score and the next best Kojak score for a PSM.", false}, + {MS_Kojak_rank, "MS:1003419", "Kojak:rank", "The rank of an individual peptide from the first pass of the Kojak scoring algorithm. Applies only to sequences in a crosslinked result.", false}, + {MS_Kojak_score_xlink, "MS:1003420", "Kojak:score xlink", "The Kojak score for a crosslinked pair of peptide sequences, similar to Comet:xcorr.", false}, + {MS_Kojak_expectation_value_xlink, "MS:1003421", "Kojak:expectation value xlink", "The Kojak expectation value for a crosslinked pair of peptide sequences.", false}, + {MS_Kojak_matched_ions_xlink, "MS:1003422", "Kojak:matched ions xlink", "The number of matched ions for a crosslinked pair of peptide sequences in a Kojak result.", false}, + {MS_Orbitrap_Exploris_GC_240, "MS:1003423", "Orbitrap Exploris GC 240", "Orbitrap Exploris GC 240 Mass Spectrometer.", false}, + {MS_selected_fragment_theoretical_m_z_observed_intensity_spectrum, "MS:1003424", "selected fragment theoretical m/z observed intensity spectrum", "Spectrum for which the peaks are limited to a subset of known product ions that are important for subsequent identification, whose m/z values are corrected to theoretical values, and intensity values are experimentally derived.", false}, {NCIT_Number_of_Occurrences, "NCIT:3150827", "Number of Occurrences", "The number of times something happened.", false}, {MS_PSI_MS_CV_Quality_Control_Vocabulary, "MS:4000000", "PSI-MS CV Quality Control Vocabulary", "PSI Quality Control controlled vocabulary term.", false}, {MS_QC_metric, "MS:4000001", "QC metric", "Parent term for QC metrics, each metric MUST have this as an ancestor in its is_a relations.", false}, @@ -3442,6 +3458,13 @@ const TermInfo termInfos_[] = {MS_MS2_metric, "MS:4000022", "MS2 metric", "QC metric based on MS2 events.", false}, {MS_sample_preparation_metric, "MS:4000023", "sample preparation metric", "QC metric related to the sample preparation.", false}, {MS_environment_metric, "MS:4000024", "environment metric", "QC metric related to measurements of the ambient environment, such as the laboratory.", false}, + {MS_precursor_ion_current_chromatogram, "MS:4000025", "precursor ion current chromatogram", "Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time.", false}, + {MS_fragment_ppm_deviation_median, "MS:4000026", "fragment ppm deviation median", "The median of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied.", false}, + {MS_fragment_ppm_deviation_mean, "MS:4000027", "fragment ppm deviation mean", "The mean of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied", false}, + {MS_fragment_ppm_deviation_sigma, "MS:4000028", "fragment ppm deviation sigma", "The standard deviation of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied", false}, + {MS_area_under_TIC_in_MS1, "MS:4000029", "area under TIC in MS1", "The area under the total ion current chromatogram (MS:1000235) of all MS1 spectra.", false}, + {MS_area_under_TIC_in_MS2, "MS:4000030", "area under TIC in MS2", "The area under the total ion current chromatogram (MS:1000235) of all MS2 spectra.", false}, + {MS_peak_area_of_MS1_vs_MS2_signal_ratio, "MS:4000031", "peak area of MS1 vs MS2 signal ratio", "The ratio of the area under TIC of MS1 (MS:4000029) divided by the area under the TIC of MS2 (MS:4000030).", false}, {MS_XIC50_fraction, "MS:4000050", "XIC50 fraction", "The number of XIC that account for the top half of all XIC-FWHM divided by the number of all XIC.", false}, {MS_XIC_FWHM_quantiles, "MS:4000051", "XIC-FWHM quantiles", "The first to n-th quantile of peak widths for XICs. A metric's value triplet represents the related QuaMeter metrics of XIC-FWHM-Q1,Q2,Q3.", false}, {MS_XIC_Height_quartile_ratios, "MS:4000052", "XIC-Height quartile ratios", "The log ratio of successive XIC height quartiles. The metric's value triplet represents the log ratios of XIC-height-Q2 to XIC-height-Q1, XIC-height-Q3 to XIC-height-Q2, XIC-height max to XIC-height-Q3.", false}, @@ -5083,9 +5106,9 @@ const TermInfo termInfos_[] = {UNIMOD_Xlink_DSPP_331_, "UNIMOD:2060", "Xlink:DSPP[331]", "Tris-quenched monolink of DSPP/TBDSPP crosslinker.", false}, {UNIMOD_Xlink_DSPP_226_, "UNIMOD:2061", "Xlink:DSPP[226]", "Ammonia-quenched monolink of DSPP/TBDSPP crosslinker.", false}, {UNIMOD_DBIA, "UNIMOD:2062", "DBIA", "Desthiobiotinylation of cysteine with DBIA probe.", false}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "UNIMOD:2067", "Mono_Nγ-propargyl-L-Gln_desthiobiotin", "Monomodification of Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "UNIMOD:2068", "Di_L-Glu_Nγ-propargyl-L-Gln_desthiobiotin", "Dimodification of L-Glu and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "UNIMOD:2069", "Di_L-Gln_Nγ-propargyl-L-Gln_desthiobiotin", "Dimodification of L-Gln and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "UNIMOD:2067", "Mono_Ngamma-propargyl-L-Gln_desthiobiotin", "Monomodification of Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "UNIMOD:2068", "Di_L-Glu_Ngamma-propargyl-L-Gln_desthiobiotin", "Dimodification of L-Glu and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "UNIMOD:2069", "Di_L-Gln_Ngamma-propargyl-L-Gln_desthiobiotin", "Dimodification of L-Gln and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide.", false}, {UNIMOD_L_Gln, "UNIMOD:2070", "L-Gln", "Monomodification with glutamine.", false}, {UNIMOD_Glyceroyl, "UNIMOD:2072", "Glyceroyl", "Glyceroylation.", false}, {UNIMOD_N6pAMP, "UNIMOD:2073", "N6pAMP", "Plain N6-Propargyl-AMP modified proteins without any clicked enrichment tag.", false}, @@ -5099,6 +5122,25 @@ const TermInfo termInfos_[] = {UNIMOD_DVFQQQTGG, "UNIMOD:2085", "DVFQQQTGG", "SUMOylation by Endogenous SUMO2/3 following Lys C and Asp-N serial digestion.", false}, {UNIMOD_iST_NHS_specific_cysteine_modification, "UNIMOD:2086", "iST-NHS specific cysteine modification", "Preomics iST-NHS Kit specific cysteine modification.", false}, {UNIMOD_Label_13C_2_15N_1_, "UNIMOD:2088", "Label:13C(2)15N(1)", "13C(2) 15N(1) Silac label.", false}, + {UNIMOD_DPIA, "UNIMOD:2106", "DPIA", "Desthiobiotinylation of cysteine with DPIA (Desthiobiotin polyethyleneoxide iodoacetamide) probe.", false}, + {UNIMOD_Acetoacetyl, "UNIMOD:2107", "Acetoacetyl", "Acetoacetylation.", false}, + {UNIMOD_Isovaleryl, "UNIMOD:2108", "Isovaleryl", "Isovalerylation.", false}, + {UNIMOD_2_methylbutyryl, "UNIMOD:2109", "2-methylbutyryl", "2-methylbutyrylation.", false}, + {UNIMOD_Tiglyl, "UNIMOD:2110", "Tiglyl", "Tiglylation.", false}, + {UNIMOD_3_methylglutaryl, "UNIMOD:2111", "3-methylglutaryl", "3-methylglutarylation.", false}, + {UNIMOD_3_methylglutaconyl, "UNIMOD:2112", "3-methylglutaconyl", "3-methylglutaconylation.", false}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "UNIMOD:2113", "3-hydroxy-3-methylglutaryl", "3-hydroxy-3-methylglutarylation.", false}, + {UNIMOD_Lactylation, "UNIMOD:2114", "Lactylation", "Lactylation(Lac).", false}, + {UNIMOD_Pyruvoyl, "UNIMOD:2115", "Pyruvoyl", "Pyruvoylation.", false}, + {UNIMOD_Glyoxylyl, "UNIMOD:2116", "Glyoxylyl", "Glyoxylylation.", false}, + {UNIMOD_Itaconatyl, "UNIMOD:2117", "Itaconatyl", "Itaconatylation.", false}, + {UNIMOD_Itaconyl, "UNIMOD:2118", "Itaconyl", "Itaconylation.", false}, + {UNIMOD_ValGly, "UNIMOD:2119", "ValGly", "UFMylation residue.", false}, + {UNIMOD_Pentanoyl, "UNIMOD:2120", "Pentanoyl", "Pentanoylation.", false}, + {UNIMOD_Hexanoyl, "UNIMOD:2121", "Hexanoyl", "Hexanoylation.", false}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "UNIMOD:2122", "Label:13C(6)15N(2)+TMT6plex", "Sixplex Tandem Mass Tag 13C(6) 15N(2) Silac label.", false}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "UNIMOD:2123", "Label:13C(6)15N(2)+TMTpro", "TMTpro Tandem Mass Tag 13C(6) 15N(2) Silac label.", false}, + {UNIMOD_2PCA_triazole_ethanethiol, "UNIMOD:2126", "2PCA-triazole-ethanethiol", "Cleaved 2PCA clicked to biotin-SS-azide.", false}, {UO_unit, "UO:0000000", "unit", "A unit of measurement is a standardized quantity of a physical quality.", false}, {UO_length_unit, "UO:0000001", "length unit", "A unit which is a standard measure of the distance between two points.", false}, {UO_mass_unit, "UO:0000002", "mass unit", "A unit which is a standard measure of the amount of matter/energy of a physical object.", false}, @@ -6512,7 +6554,7 @@ CVIDPair relationsIsA_[] = {MS_c_terminal_flanking_residue, MS_peptide_sequence_level_identification_attribute}, {MS_retention_time_s__OBSOLETE, MS_peptide_sequence_level_identification_attribute}, {MS_single_protein_identification_statistic, MS_protein_level_identification_attribute}, - {MS_theoretical_mass, MS_peptide_sequence_level_identification_attribute}, + {MS_theoretical_neutral_mass, MS_peptide_sequence_level_identification_attribute}, {MS_param__b_ion, MS_ion_series_considered_in_search}, {MS_param__c_ion, MS_ion_series_considered_in_search}, {MS_SEQUEST_FormatAndLinks, MS_SEQUEST_modeCV}, @@ -6580,6 +6622,8 @@ CVIDPair relationsIsA_[] = {MS_database_EST, MS_database_type_nucleotide}, {MS_Cleavage_agent_regular_expression, MS_regular_expression}, {MS_search_statistics, MS_spectrum_identification_result_details}, + {MS_Mobilion_MBI_format, MS_mass_spectrometer_file_format}, + {MS_Mobilion_MBI_nativeID_format, MS_native_spectrum_identifier_format}, {MS_modification_specificity_peptide_N_term, MS_modification_specificity_rule}, {MS_modification_specificity_peptide_C_term, MS_modification_specificity_rule}, {MS_p_value_OBSOLETE, MS_peptide_sequence_level_identification_statistic}, @@ -7646,6 +7690,7 @@ CVIDPair relationsIsA_[] = {MS_Comet_spscore, MS_PSM_level_search_engine_specific_statistic}, {MS_Comet_sprank, MS_PSM_level_search_engine_specific_statistic}, {MS_Comet_expectation_value, MS_search_engine_specific_score}, + {MS_Comet_expectation_value, MS_PSM_level_search_engine_specific_statistic}, {MS_Comet_matched_ions, MS_PSM_level_search_engine_specific_statistic}, {MS_Comet_total_ions, MS_PSM_level_search_engine_specific_statistic}, {MS_PSM_FDR_threshold, MS_PSM_level_statistical_threshold}, @@ -7731,8 +7776,8 @@ CVIDPair relationsIsA_[] = {MS_site_global_FDR, MS_spectrum_identification_result_details}, {MS_ProteomeXchange_project_tag, MS_external_reference_identifier}, {MS_second_pass_peptide_identification, MS_peptide_sequence_level_identification_attribute}, - {MS_MZmine, MS_analysis_software}, - {MS_MZmine, MS_data_processing_software}, + {MS_mzmine, MS_analysis_software}, + {MS_mzmine, MS_data_processing_software}, {MS_Maltcms, MS_analysis_software}, {MS_Maltcms, MS_data_processing_software}, {MS_PSM_level_attribute, MS_single_identification_result_attribute}, @@ -8514,6 +8559,7 @@ CVIDPair relationsIsA_[] = {MS_spectrum_origin_type, MS_spectrum_origin_attribute}, {MS_observed_spectrum, MS_spectrum_origin_type}, {MS_predicted_spectrum, MS_spectrum_origin_type}, + {MS_predicted_spectrum, MS_spectrum_aggregation_type}, {MS_demultiplexed_spectrum, MS_spectrum_origin_type}, {MS_uninterpreted_spectrum, MS_spectrum}, {MS_interpreted_spectrum, MS_spectrum}, @@ -8618,7 +8664,7 @@ CVIDPair relationsIsA_[] = {MS_library_spectrum_comment, MS_library_spectrum_attribute}, {MS_proforma_peptidoform_sequence, MS_peptidoform_sequence}, {MS_numeric_attribute, MS_object_attribute}, - {MS_combined_dissociation_method, MS_dissociation_method}, + {MS_combined_dissociation_method, MS_precursor_activation_attribute}, {MS_electron_transfer_collision_induced_dissociation, MS_combined_dissociation_method}, {MS_Synapt_XS, MS_Waters_instrument_model}, {MS_SELECT_SERIES_Cyclic_IMS, MS_Waters_instrument_model}, @@ -8711,6 +8757,7 @@ CVIDPair relationsIsA_[] = {MS_Xevo_G2_XS_QTof, MS_Waters_instrument_model}, {MS_DIA_NN, MS_quantitation_software_name}, {MS_DIA_NN, MS_analysis_software}, + {MS_DIA_NN, MS_library_creation_software}, {MS_pre_decharged_charge_state, MS_peak_attribute}, {MS_library_spectrum_cross_reference, MS_library_spectrum_attribute}, {MS_related_spectrum, MS_library_spectrum_cross_reference}, @@ -8879,6 +8926,22 @@ CVIDPair relationsIsA_[] = {MS_Scout_score, MS_PSM_level_search_engine_specific_statistic}, {MS_Stellar, MS_Thermo_Scientific_instrument_model}, {MS_electron_beam_energy, MS_precursor_activation_attribute}, + {MS_Orbitrap_IQ_X, MS_Thermo_Scientific_instrument_model}, + {MS_timsTOF_Ultra_2, MS_Bruker_Daltonics_timsTOF_series}, + {MS_Kojak, MS_analysis_software}, + {MS_Kojak_score, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_expectation_value, MS_search_engine_specific_score}, + {MS_Kojak_expectation_value, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_matched_ions, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_consecutive_matched_ions, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_delta_score, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_rank, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_score_xlink, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_expectation_value_xlink, MS_search_engine_specific_score}, + {MS_Kojak_expectation_value_xlink, MS_PSM_level_search_engine_specific_statistic}, + {MS_Kojak_matched_ions_xlink, MS_PSM_level_search_engine_specific_statistic}, + {MS_Orbitrap_Exploris_GC_240, MS_Thermo_Scientific_instrument_model}, + {MS_selected_fragment_theoretical_m_z_observed_intensity_spectrum, MS_spectrum_origin_type}, {NCIT_Number_of_Occurrences, NCIT_Number}, {MS_single_value, MS_QC_metric_value_type}, {MS_n_tuple, MS_QC_metric_value_type}, @@ -8900,6 +8963,15 @@ CVIDPair relationsIsA_[] = {MS_MS2_metric, MS_MS_metric}, {MS_sample_preparation_metric, MS_QC_metric}, {MS_environment_metric, MS_QC_metric}, + {MS_precursor_ion_current_chromatogram, MS_ion_current_chromatogram}, + {MS_precursor_ion_current_chromatogram, MS_n_tuple}, + {MS_fragment_ppm_deviation_median, MS_single_value}, + {MS_fragment_ppm_deviation_mean, MS_single_value}, + {MS_fragment_ppm_deviation_sigma, MS_single_value}, + {MS_area_under_TIC_in_MS1, MS_single_value}, + {MS_area_under_TIC_in_MS2, MS_single_value}, + {MS_peak_area_of_MS1_vs_MS2_signal_ratio, MS_single_value}, + {MS_peak_area_of_MS1_vs_MS2_signal_ratio, MS_simple_ratio_of_two_values}, {MS_XIC50_fraction, MS_single_value}, {MS_XIC_FWHM_quantiles, MS_n_tuple}, {MS_XIC_Height_quartile_ratios, MS_n_tuple}, @@ -10540,9 +10612,9 @@ CVIDPair relationsIsA_[] = {UNIMOD_Xlink_DSPP_331_, UNIMOD_unimod_root_node}, {UNIMOD_Xlink_DSPP_226_, UNIMOD_unimod_root_node}, {UNIMOD_DBIA, UNIMOD_unimod_root_node}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, UNIMOD_unimod_root_node}, {UNIMOD_L_Gln, UNIMOD_unimod_root_node}, {UNIMOD_Glyceroyl, UNIMOD_unimod_root_node}, {UNIMOD_N6pAMP, UNIMOD_unimod_root_node}, @@ -10556,6 +10628,25 @@ CVIDPair relationsIsA_[] = {UNIMOD_DVFQQQTGG, UNIMOD_unimod_root_node}, {UNIMOD_iST_NHS_specific_cysteine_modification, UNIMOD_unimod_root_node}, {UNIMOD_Label_13C_2_15N_1_, UNIMOD_unimod_root_node}, + {UNIMOD_DPIA, UNIMOD_unimod_root_node}, + {UNIMOD_Acetoacetyl, UNIMOD_unimod_root_node}, + {UNIMOD_Isovaleryl, UNIMOD_unimod_root_node}, + {UNIMOD_2_methylbutyryl, UNIMOD_unimod_root_node}, + {UNIMOD_Tiglyl, UNIMOD_unimod_root_node}, + {UNIMOD_3_methylglutaryl, UNIMOD_unimod_root_node}, + {UNIMOD_3_methylglutaconyl, UNIMOD_unimod_root_node}, + {UNIMOD_3_hydroxy_3_methylglutaryl, UNIMOD_unimod_root_node}, + {UNIMOD_Lactylation, UNIMOD_unimod_root_node}, + {UNIMOD_Pyruvoyl, UNIMOD_unimod_root_node}, + {UNIMOD_Glyoxylyl, UNIMOD_unimod_root_node}, + {UNIMOD_Itaconatyl, UNIMOD_unimod_root_node}, + {UNIMOD_Itaconyl, UNIMOD_unimod_root_node}, + {UNIMOD_ValGly, UNIMOD_unimod_root_node}, + {UNIMOD_Pentanoyl, UNIMOD_unimod_root_node}, + {UNIMOD_Hexanoyl, UNIMOD_unimod_root_node}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, UNIMOD_unimod_root_node}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, UNIMOD_unimod_root_node}, + {UNIMOD_2PCA_triazole_ethanethiol, UNIMOD_unimod_root_node}, {UO_length_unit, UO_unit}, {UO_mass_unit, UO_unit}, {UO_time_unit, UO_unit}, @@ -11291,7 +11382,7 @@ OtherRelationPair relationsOther_[] = {MS_release_date, "has_structured_representation_in_format", MS_mzIdentML_format}, {MS_retention_time_s__OBSOLETE, "has_units", UO_second}, {MS_retention_time_s__OBSOLETE, "has_units", UO_minute}, - {MS_theoretical_mass, "has_units", UO_dalton}, + {MS_theoretical_neutral_mass, "has_units", UO_dalton}, {MS_SEQUEST_xcorr, "has_order", MS_higher_score_better}, {MS_DB_MW_filter_maximum, "has_units", UO_dalton}, {MS_DB_MW_filter_maximum, "has_units", UO_kilodalton}, @@ -11436,6 +11527,7 @@ OtherRelationPair relationsOther_[] = {MS_protein_group_level_probability, "has_domain", MS_value_between_0_and_1_inclusive}, {MS_PIA_protein_score, "has_order", MS_higher_score_better}, {MS_count_of_identified_proteins, "has_metric_category", MS_ID_based_metric}, + {MS_count_of_identified_proteins, "has_units", UO_count_unit}, {MS_protein_group_level_global_FNR, "has_domain", MS_value_between_0_and_1_inclusive}, {MS_peptide_sequence_level_global_FNR, "has_domain", MS_value_between_0_and_1_inclusive}, {MS_PSM_level_global_FNR, "has_domain", MS_value_between_0_and_1_inclusive}, @@ -11545,7 +11637,9 @@ OtherRelationPair relationsOther_[] = {MS_average_m_z_deviation, "has_units", MS_m_z}, {MS_average_m_z_deviation, "has_units", UO_parts_per_million}, {MS_count_of_identified_peptidoforms, "has_metric_category", MS_ID_based_metric}, + {MS_count_of_identified_peptidoforms, "has_units", UO_count_unit}, {MS_count_of_identified_spectra, "has_metric_category", MS_ID_based_metric}, + {MS_count_of_identified_spectra, "has_units", UO_count_unit}, {MS_related_spectrum_keys, "has_value_type", MS_list_of_integers}, {MS_similar_spectrum_keys, "has_value_type", MS_list_of_integers}, {MS_spectrum_cluster_member_spectrum_keys, "has_value_type", MS_list_of_integers}, @@ -11569,16 +11663,52 @@ OtherRelationPair relationsOther_[] = {MS_SelexION_separation_voltage, "has_units", UO_volt}, {MS_Scout_score, "has_order", MS_Scout}, {MS_electron_beam_energy, "has_units", UO_electronvolt}, + {MS_Kojak_score, "has_order", MS_higher_score_better}, + {MS_Kojak_expectation_value, "has_order", MS_lower_score_better}, + {MS_Kojak_matched_ions, "has_order", MS_higher_score_better}, + {MS_Kojak_consecutive_matched_ions, "has_order", MS_higher_score_better}, + {MS_Kojak_delta_score, "has_order", MS_higher_score_better}, + {MS_Kojak_rank, "has_order", MS_lower_score_better}, + {MS_Kojak_score_xlink, "has_order", MS_higher_score_better}, + {MS_Kojak_expectation_value_xlink, "has_order", MS_lower_score_better}, + {MS_Kojak_matched_ions_xlink, "has_order", MS_higher_score_better}, + {MS_precursor_ion_current_chromatogram, "has_metric_category", MS_ID_free_metric}, + {MS_precursor_ion_current_chromatogram, "has_metric_category", MS_single_run_based_metric}, + {MS_precursor_ion_current_chromatogram, "has_metric_category", MS_chromatogram_metric}, + {MS_precursor_ion_current_chromatogram, "has_metric_category", MS_XIC_metric}, + {MS_precursor_ion_current_chromatogram, "has_metric_category", MS_MS1_metric}, + {MS_fragment_ppm_deviation_median, "has_metric_category", MS_ID_based_metric}, + {MS_fragment_ppm_deviation_median, "has_metric_category", MS_MS2_metric}, + {MS_fragment_ppm_deviation_median, "has_units", UO_parts_per_million}, + {MS_fragment_ppm_deviation_median, "has_value_concept", MS_accuracy}, + {MS_fragment_ppm_deviation_mean, "has_metric_category", MS_ID_based_metric}, + {MS_fragment_ppm_deviation_mean, "has_metric_category", MS_MS2_metric}, + {MS_fragment_ppm_deviation_mean, "has_units", UO_parts_per_million}, + {MS_fragment_ppm_deviation_mean, "has_value_concept", MS_accuracy}, + {MS_fragment_ppm_deviation_sigma, "has_metric_category", MS_ID_based_metric}, + {MS_fragment_ppm_deviation_sigma, "has_metric_category", MS_MS2_metric}, + {MS_fragment_ppm_deviation_sigma, "has_units", UO_parts_per_million}, + {MS_fragment_ppm_deviation_sigma, "has_value_concept", MS_precision}, + {MS_area_under_TIC_in_MS1, "has_metric_category", MS_ID_free_metric}, + {MS_area_under_TIC_in_MS1, "has_metric_category", MS_chromatogram_metric}, + {MS_area_under_TIC_in_MS1, "has_metric_category", MS_MS1_metric}, + {MS_area_under_TIC_in_MS2, "has_metric_category", MS_ID_free_metric}, + {MS_area_under_TIC_in_MS2, "has_metric_category", MS_chromatogram_metric}, + {MS_area_under_TIC_in_MS2, "has_metric_category", MS_MS2_metric}, + {MS_peak_area_of_MS1_vs_MS2_signal_ratio, "has_metric_category", MS_ID_free_metric}, + {MS_peak_area_of_MS1_vs_MS2_signal_ratio, "has_metric_category", MS_chromatogram_metric}, {MS_XIC50_fraction, "has_metric_category", MS_ID_free_metric}, {MS_XIC50_fraction, "has_metric_category", MS_single_run_based_metric}, - {MS_XIC50_fraction, "has_value_concept", UO_fraction}, + {MS_XIC50_fraction, "has_units", UO_fraction}, {MS_XIC_FWHM_quantiles, "has_metric_category", MS_ID_free_metric}, {MS_XIC_FWHM_quantiles, "has_metric_category", MS_single_run_based_metric}, {MS_XIC_FWHM_quantiles, "has_metric_category", MS_XIC_metric}, + {MS_XIC_FWHM_quantiles, "has_units", UO_second}, {MS_XIC_FWHM_quantiles, "has_value_concept", MS_full_width_at_half_maximum}, {MS_XIC_Height_quartile_ratios, "has_metric_category", MS_ID_free_metric}, {MS_XIC_Height_quartile_ratios, "has_metric_category", MS_single_run_based_metric}, {MS_XIC_Height_quartile_ratios, "has_metric_category", MS_XIC_metric}, + {MS_XIC_Height_quartile_ratios, "has_units", UO_fraction}, {MS_chromatography_duration, "has_metric_category", MS_ID_free_metric}, {MS_chromatography_duration, "has_metric_category", MS_single_run_based_metric}, {MS_chromatography_duration, "has_metric_category", MS_retention_time_metric}, @@ -11618,6 +11748,7 @@ OtherRelationPair relationsOther_[] = {MS_MS1_density_quantiles, "has_metric_category", MS_ID_free_metric}, {MS_MS1_density_quantiles, "has_metric_category", MS_single_run_based_metric}, {MS_MS1_density_quantiles, "has_metric_category", MS_MS1_metric}, + {MS_MS1_density_quantiles, "has_units", UO_count_unit}, {MS_MS1_density_quantiles, "has_value_concept", NCIT_Density}, {MS_MS2_density_quantiles, "has_metric_category", MS_ID_free_metric}, {MS_MS2_density_quantiles, "has_metric_category", MS_single_run_based_metric}, @@ -11651,7 +11782,7 @@ OtherRelationPair relationsOther_[] = {MS_MS_run_duration, "has_value_concept", NCIT_Duration}, {MS_spectra_half_TIC, "has_column", UO_fraction}, {MS_spectra_half_TIC, "has_metric_category", MS_ID_free_metric}, - {MS_spectra_half_TIC, "has_metric_category", MS_MS2_metric}, + {MS_spectra_half_TIC, "has_metric_category", MS_MS_metric}, {MS_spectra_half_TIC, "has_metric_category", MS_single_run_based_metric}, {MS_spectra_half_TIC, "has_optional_column", MS_universal_spectrum_identifier}, {MS_spectra_half_TIC, "has_optional_column", MS_native_spectrum_identifier_format}, @@ -11962,6 +12093,7 @@ OtherRelationPair relationsOther_[] = {MS_contaminant_protein_abundance_fraction, "has_domain", MS_value_between_0_and_1_inclusive}, {MS_contaminant_protein_abundance_fraction, "has_metric_category", MS_ID_based_metric}, {MS_contaminant_protein_abundance_fraction, "has_order", MS_lower_score_better}, + {MS_contaminant_protein_abundance_fraction, "has_units", UO_fraction}, {MS_precursor_ppm_deviation_mean, "has_metric_category", MS_ID_based_metric}, {MS_precursor_ppm_deviation_mean, "has_metric_category", MS_MS1_metric}, {MS_precursor_ppm_deviation_mean, "has_units", UO_parts_per_million}, @@ -12146,6 +12278,7 @@ CVIDStringPair relationsExactSynonym_[] = {MS_predicted_isoelectric_point, "predicted pI"}, {MS_unlabeled_peptidoform, "light labeled peptide"}, {MS_transition, "reaction"}, + {MS_theoretical_neutral_mass, "theoretical mass"}, {MS_product_ion_m_z, "fragment ion m/z"}, {MS_product_ion_intensity, "fragment ion intensity"}, {MS_Arg_C, "Trypsin/R"}, @@ -12175,6 +12308,7 @@ CVIDStringPair relationsExactSynonym_[] = {MS_MS_GF_, "MS-GFDB"}, {MS_Trans_Proteomic_Pipeline, "TPP"}, {MS_iProphet, "InterProphet"}, + {MS_mzmine, "MZmine"}, {MS_crosslinking_search, "cross-linking search"}, {MS_crosslinking_attribute, "cross-linking attribute"}, {MS_crosslink_donor, "cross-link donor"}, @@ -12210,6 +12344,7 @@ CVIDStringPair relationsExactSynonym_[] = {MS_ChemClipse, "chemclipse"}, {MS_OpenChrom, "openchrom"}, {MS_asymmetric_track_lossless_time_of_flight_analyzer, "Astral"}, + {MS_precursor_ion_current_chromatogram, "precursor ion chromatogram"}, {MS_XIC50_fraction, "XIC-WideFrac"}, {MS_number_of_MS1_spectra, "MS1-Count"}, {MS_number_of_MS2_spectra, "MS2-Count"}, @@ -13404,6 +13539,10 @@ PropertyValuePair propertyValue_[] = {UNIMOD_HNE, "spec_5_hidden", "1"}, {UNIMOD_HNE, "spec_5_position", "Anywhere"}, {UNIMOD_HNE, "spec_5_site", "L"}, + {UNIMOD_HNE, "spec_6_classification", "Post-translational"}, + {UNIMOD_HNE, "spec_6_hidden", "1"}, + {UNIMOD_HNE, "spec_6_position", "Anywhere"}, + {UNIMOD_HNE, "spec_6_site", "R"}, {UNIMOD_Glucuronyl, "approved", "1"}, {UNIMOD_Glucuronyl, "delta_composition", "HexA"}, {UNIMOD_Glucuronyl, "spec_1_classification", "Other glycosylation"}, @@ -25058,8 +25197,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Cation_Fe_III_, "spec_1_hidden", "1"}, {UNIMOD_Cation_Fe_III_, "spec_1_position", "Anywhere"}, {UNIMOD_Cation_Fe_III_, "spec_1_position", "Anywhere"}, - {UNIMOD_Cation_Fe_III_, "spec_1_site", "D"}, {UNIMOD_Cation_Fe_III_, "spec_1_site", "E"}, + {UNIMOD_Cation_Fe_III_, "spec_1_site", "D"}, {UNIMOD_Cation_Fe_III_, "spec_2_classification", "Artefact"}, {UNIMOD_Cation_Fe_III_, "spec_2_hidden", "1"}, {UNIMOD_Cation_Fe_III_, "spec_2_position", "Any C-term"}, @@ -25193,8 +25332,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_111_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_111_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_111_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_111_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_111_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_111_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_111_, "spec_3_site", "Y"}, {UNIMOD_Xlink_BuUrBu_85_, "approved", "0"}, {UNIMOD_Xlink_BuUrBu_85_, "delta_composition", "H(7) C(4) N O"}, @@ -25215,8 +25354,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_85_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_85_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_85_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_85_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_85_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_85_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_85_, "spec_3_site", "Y"}, {UNIMOD_Xlink_BuUrBu_213_, "approved", "0"}, {UNIMOD_Xlink_BuUrBu_213_, "delta_composition", "H(15) C(9) N(3) O(3)"}, @@ -25237,8 +25376,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_213_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_213_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_213_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_213_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_213_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_213_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_213_, "spec_3_site", "Y"}, {UNIMOD_Xlink_BuUrBu_214_, "approved", "0"}, {UNIMOD_Xlink_BuUrBu_214_, "delta_composition", "H(14) C(9) N(2) O(4)"}, @@ -25259,8 +25398,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_214_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_214_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_214_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_214_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_214_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_214_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_214_, "spec_3_site", "Y"}, {UNIMOD_Xlink_BuUrBu_317_, "approved", "0"}, {UNIMOD_Xlink_BuUrBu_317_, "delta_composition", "H(23) C(13) N(3) O(6)"}, @@ -25281,8 +25420,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_317_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_317_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_317_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_317_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_317_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_317_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_317_, "spec_3_site", "Y"}, {UNIMOD_Xlink_DSSO_158_, "approved", "0"}, {UNIMOD_Xlink_DSSO_158_, "delta_composition", "H(6) C(6) O(3) S"}, @@ -25333,8 +25472,8 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Xlink_BuUrBu_196_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_196_, "spec_3_position", "Anywhere"}, {UNIMOD_Xlink_BuUrBu_196_, "spec_3_position", "Anywhere"}, - {UNIMOD_Xlink_BuUrBu_196_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_196_, "spec_3_site", "T"}, + {UNIMOD_Xlink_BuUrBu_196_, "spec_3_site", "S"}, {UNIMOD_Xlink_BuUrBu_196_, "spec_3_site", "Y"}, {UNIMOD_Xlink_DTBP_172_, "approved", "0"}, {UNIMOD_Xlink_DTBP_172_, "delta_composition", "H(8) C(6) N(2) S(2)"}, @@ -26636,32 +26775,32 @@ PropertyValuePair propertyValue_[] = {UNIMOD_DBIA, "spec_1_hidden", "1"}, {UNIMOD_DBIA, "spec_1_position", "Anywhere"}, {UNIMOD_DBIA, "spec_1_site", "C"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "approved", "0"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "delta_composition", "H(44) C(26) N(8) O(8)"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, - {UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin, "spec_1_site", "C"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "approved", "0"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "delta_composition", "H(51) C(31) N(9) O(10)"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_1_site", "D"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_2_classification", "Chemical derivative"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_2_hidden", "1"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_2_position", "Anywhere"}, - {UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin, "spec_2_site", "E"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "approved", "0"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "delta_composition", "H(52) C(31) N(10) O(9)"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_1_site", "D"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_2_classification", "Chemical derivative"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_2_hidden", "1"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_2_position", "Anywhere"}, - {UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin, "spec_2_site", "E"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "approved", "0"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "delta_composition", "H(44) C(26) N(8) O(8)"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, + {UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_site", "C"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "approved", "0"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "delta_composition", "H(51) C(31) N(9) O(10)"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_site", "D"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_classification", "Chemical derivative"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_hidden", "1"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_position", "Anywhere"}, + {UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_site", "E"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "approved", "0"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "delta_composition", "H(52) C(31) N(10) O(9)"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_classification", "Chemical derivative"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_hidden", "1"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_position", "Anywhere"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_1_site", "D"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_classification", "Chemical derivative"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_hidden", "1"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_position", "Anywhere"}, + {UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin, "spec_2_site", "E"}, {UNIMOD_L_Gln, "approved", "0"}, {UNIMOD_L_Gln, "delta_composition", "H(8) C(5) N(2) O(2)"}, {UNIMOD_L_Gln, "spec_1_classification", "Post-translational"}, @@ -26768,6 +26907,120 @@ PropertyValuePair propertyValue_[] = {UNIMOD_Label_13C_2_15N_1_, "spec_1_hidden", "1"}, {UNIMOD_Label_13C_2_15N_1_, "spec_1_position", "Anywhere"}, {UNIMOD_Label_13C_2_15N_1_, "spec_1_site", "G"}, + {UNIMOD_DPIA, "approved", "0"}, + {UNIMOD_DPIA, "delta_composition", "H(37) C(21) N(5) O(6)"}, + {UNIMOD_DPIA, "spec_1_classification", "Chemical derivative"}, + {UNIMOD_DPIA, "spec_1_hidden", "1"}, + {UNIMOD_DPIA, "spec_1_position", "Anywhere"}, + {UNIMOD_DPIA, "spec_1_site", "C"}, + {UNIMOD_Acetoacetyl, "approved", "0"}, + {UNIMOD_Acetoacetyl, "delta_composition", "H(4) C(4) O(2)"}, + {UNIMOD_Acetoacetyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Acetoacetyl, "spec_1_hidden", "1"}, + {UNIMOD_Acetoacetyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Acetoacetyl, "spec_1_site", "K"}, + {UNIMOD_Isovaleryl, "approved", "0"}, + {UNIMOD_Isovaleryl, "delta_composition", "H(8) C(5) O"}, + {UNIMOD_Isovaleryl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Isovaleryl, "spec_1_hidden", "1"}, + {UNIMOD_Isovaleryl, "spec_1_position", "Anywhere"}, + {UNIMOD_Isovaleryl, "spec_1_site", "K"}, + {UNIMOD_2_methylbutyryl, "approved", "0"}, + {UNIMOD_2_methylbutyryl, "delta_composition", "H(8) C(5) O"}, + {UNIMOD_2_methylbutyryl, "spec_1_classification", "Post-translational"}, + {UNIMOD_2_methylbutyryl, "spec_1_hidden", "1"}, + {UNIMOD_2_methylbutyryl, "spec_1_position", "Anywhere"}, + {UNIMOD_2_methylbutyryl, "spec_1_site", "K"}, + {UNIMOD_Tiglyl, "approved", "0"}, + {UNIMOD_Tiglyl, "delta_composition", "H(6) C(5) O"}, + {UNIMOD_Tiglyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Tiglyl, "spec_1_hidden", "1"}, + {UNIMOD_Tiglyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Tiglyl, "spec_1_site", "K"}, + {UNIMOD_3_methylglutaryl, "approved", "0"}, + {UNIMOD_3_methylglutaryl, "delta_composition", "H(8) C(6) O(3)"}, + {UNIMOD_3_methylglutaryl, "spec_1_classification", "Post-translational"}, + {UNIMOD_3_methylglutaryl, "spec_1_hidden", "1"}, + {UNIMOD_3_methylglutaryl, "spec_1_position", "Anywhere"}, + {UNIMOD_3_methylglutaryl, "spec_1_site", "K"}, + {UNIMOD_3_methylglutaconyl, "approved", "0"}, + {UNIMOD_3_methylglutaconyl, "delta_composition", "H(6) C(6) O(3)"}, + {UNIMOD_3_methylglutaconyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_3_methylglutaconyl, "spec_1_hidden", "1"}, + {UNIMOD_3_methylglutaconyl, "spec_1_position", "Anywhere"}, + {UNIMOD_3_methylglutaconyl, "spec_1_site", "K"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "approved", "0"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "delta_composition", "H(8) C(6) O(4)"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "spec_1_classification", "Post-translational"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "spec_1_hidden", "1"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "spec_1_position", "Anywhere"}, + {UNIMOD_3_hydroxy_3_methylglutaryl, "spec_1_site", "K"}, + {UNIMOD_Lactylation, "approved", "0"}, + {UNIMOD_Lactylation, "delta_composition", "H(4) C(3) O(2)"}, + {UNIMOD_Lactylation, "spec_1_classification", "Post-translational"}, + {UNIMOD_Lactylation, "spec_1_hidden", "1"}, + {UNIMOD_Lactylation, "spec_1_position", "Anywhere"}, + {UNIMOD_Lactylation, "spec_1_site", "K"}, + {UNIMOD_Pyruvoyl, "approved", "0"}, + {UNIMOD_Pyruvoyl, "delta_composition", "H(2) C(3) O(2)"}, + {UNIMOD_Pyruvoyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Pyruvoyl, "spec_1_hidden", "1"}, + {UNIMOD_Pyruvoyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Pyruvoyl, "spec_1_site", "K"}, + {UNIMOD_Glyoxylyl, "approved", "0"}, + {UNIMOD_Glyoxylyl, "delta_composition", "C(2) O(2)"}, + {UNIMOD_Glyoxylyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Glyoxylyl, "spec_1_hidden", "1"}, + {UNIMOD_Glyoxylyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Glyoxylyl, "spec_1_site", "K"}, + {UNIMOD_Itaconatyl, "approved", "0"}, + {UNIMOD_Itaconatyl, "delta_composition", "H(6) C(5) O(4)"}, + {UNIMOD_Itaconatyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Itaconatyl, "spec_1_hidden", "1"}, + {UNIMOD_Itaconatyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Itaconatyl, "spec_1_site", "C"}, + {UNIMOD_Itaconyl, "approved", "0"}, + {UNIMOD_Itaconyl, "delta_composition", "H(4) C(5) O(3)"}, + {UNIMOD_Itaconyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Itaconyl, "spec_1_hidden", "1"}, + {UNIMOD_Itaconyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Itaconyl, "spec_1_site", "K"}, + {UNIMOD_ValGly, "approved", "0"}, + {UNIMOD_ValGly, "delta_composition", "H(12) C(7) N(2) O(2)"}, + {UNIMOD_ValGly, "spec_1_classification", "Post-translational"}, + {UNIMOD_ValGly, "spec_1_hidden", "1"}, + {UNIMOD_ValGly, "spec_1_position", "Anywhere"}, + {UNIMOD_ValGly, "spec_1_site", "K"}, + {UNIMOD_Pentanoyl, "approved", "0"}, + {UNIMOD_Pentanoyl, "delta_composition", "H(8) C(5) O"}, + {UNIMOD_Pentanoyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Pentanoyl, "spec_1_hidden", "1"}, + {UNIMOD_Pentanoyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Pentanoyl, "spec_1_site", "K"}, + {UNIMOD_Hexanoyl, "approved", "0"}, + {UNIMOD_Hexanoyl, "delta_composition", "H(10) C(6) O"}, + {UNIMOD_Hexanoyl, "spec_1_classification", "Post-translational"}, + {UNIMOD_Hexanoyl, "spec_1_hidden", "1"}, + {UNIMOD_Hexanoyl, "spec_1_position", "Anywhere"}, + {UNIMOD_Hexanoyl, "spec_1_site", "K"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "approved", "0"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "delta_composition", "H(20) C(2) 13C(10) N(-1) 15N(3) O(2)"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "spec_1_classification", "Multiple"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "spec_1_hidden", "1"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "spec_1_position", "Anywhere"}, + {UNIMOD_Label_13C_6_15N_2__TMT6plex, "spec_1_site", "K"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "approved", "0"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "delta_composition", "H(25) C(2) 13C(13) N(-1) 15N(4) O(3)"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "spec_1_classification", "Multiple"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "spec_1_hidden", "1"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "spec_1_position", "Anywhere"}, + {UNIMOD_Label_13C_6_15N_2__TMTpro, "spec_1_site", "K"}, + {UNIMOD_2PCA_triazole_ethanethiol, "approved", "0"}, + {UNIMOD_2PCA_triazole_ethanethiol, "delta_composition", "H(8) C(10) N(4) S"}, + {UNIMOD_2PCA_triazole_ethanethiol, "spec_1_classification", "Other"}, + {UNIMOD_2PCA_triazole_ethanethiol, "spec_1_hidden", "1"}, + {UNIMOD_2PCA_triazole_ethanethiol, "spec_1_position", "Any N-term"}, + {UNIMOD_2PCA_triazole_ethanethiol, "spec_1_site", "N-term"}, }; // propertyValue_ @@ -26819,16 +27072,16 @@ class CVTermData : public boost::singleton cvMap_["PEFF"].URI = cvMap_["MS"].URI; cvMap_["MS"].id = "MS"; - cvMap_["MS"].version = "4.1.163"; + cvMap_["MS"].version = "4.1.182"; cvMap_["NCIT"].id = "NCIT"; - cvMap_["NCIT"].version = "4.1.163"; + cvMap_["NCIT"].version = "4.1.182"; cvMap_["PEFF"].id = "PEFF"; - cvMap_["PEFF"].version = "4.1.163"; + cvMap_["PEFF"].version = "4.1.182"; cvMap_["UNIMOD"].id = "UNIMOD"; - cvMap_["UNIMOD"].version = "2024-02-29"; + cvMap_["UNIMOD"].version = "2024-08-12"; cvMap_["UO"].id = "UO"; cvMap_["UO"].version = "09:04:2014"; diff --git a/pwiz/data/common/cv.hpp b/pwiz/data/common/cv.hpp index 284a328c9a..c41a930b87 100644 --- a/pwiz/data/common/cv.hpp +++ b/pwiz/data/common/cv.hpp @@ -41,8 +41,8 @@ // [psi-ms.obo] #define _PSI_MS_OBO_ // format-version: 1.2 -// data-version: 4.1.163 -// date: 19:07:2024 07:15 +// data-version: 4.1.182 +// date: 11:10:2024 07:15 // saved-by: Joshua Klein // auto-generated-by: OBO-Edit 2.3.1 // default-namespace: MS @@ -62,7 +62,7 @@ // remark: creator: Gerhard Mayer rub.de> // remark: creator: Joshua Klein bu.edu> // remark: creator: Chris Bielow fu-berlin.de> -// remark: creator: Wout Bittremieux health.ucsd.edu> +// remark: creator: Wout Bittremieux uantwerpen.be> // remark: creator: Nils Hoffmann < nils.hoffmann <-at-> cebitec.uni-bielefeld.de> // remark: creator: Julian Uszkoreit ruhr-uni-bochum.de> // remark: creator: Mathias Walzer ebi.ac.uk> @@ -77,7 +77,7 @@ // [unimod.obo] #define _UNIMOD_OBO_ // format-version: 1.4 -// date: 29:02:2024 10:49 +// date: 12:08:2024 11:33 // // [unit.obo] #define _UNIT_OBO_ @@ -3896,8 +3896,11 @@ enum PWIZ_API_DECL CVID /// single protein identification statistic: Results specific for one protein as part of a protein ambiguity group (a result not valid for all the other proteins in the protein ambiguity group). MS_single_protein_identification_statistic = 1001116, - /// theoretical mass: The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier. - MS_theoretical_mass = 1001117, + /// theoretical neutral mass: The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier. + MS_theoretical_neutral_mass = 1001117, + + /// theoretical mass (theoretical neutral mass): The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier. + MS_theoretical_mass = MS_theoretical_neutral_mass, /// param: b ion: Parameter information, type of product: b ion with charge on the N-terminal side. MS_param__b_ion = 1001118, @@ -4088,6 +4091,12 @@ enum PWIZ_API_DECL CVID /// search statistics: The details of the actual run of the search. MS_search_statistics = 1001184, + /// Mobilion MBI format: Mobilion MBI file format. + MS_Mobilion_MBI_format = 1001185, + + /// Mobilion MBI nativeID format: Native format defined by frame=xsd:nonNegativeInteger scan=xsd:nonNegativeInteger. + MS_Mobilion_MBI_nativeID_format = 1001186, + /// modification specificity peptide N-term: As parameter for search engine: apply the modification only at the N-terminus of a peptide. MS_modification_specificity_peptide_N_term = 1001189, @@ -7568,8 +7577,11 @@ enum PWIZ_API_DECL CVID /// second-pass peptide identification: A putative identified peptide found in a second-pass search of protein sequences selected from a first-pass search. MS_second_pass_peptide_identification = 1002341, - /// MZmine: A framework for differential analysis of mass spectrometry data. - MS_MZmine = 1002342, + /// mzmine: A framework for differential analysis of mass spectrometry data. + MS_mzmine = 1002342, + + /// MZmine (mzmine): A framework for differential analysis of mass spectrometry data. + MS_MZmine = MS_mzmine, /// ion stability type: Stability type of the ion. MS_ion_stability_type_OBSOLETE = 1002343, @@ -10853,6 +10865,48 @@ enum PWIZ_API_DECL CVID /// electron beam energy: The kinetic energy of the electron beam used in dissociation methods induced by a free electron beam, such as electron-capture dissociation (ECD), electron-detachment dissociation (EDD), and electron-activated dissociation (EAD). MS_electron_beam_energy = 1003410, + /// Orbitrap IQ-X: Thermo Scientific Orbitrap IQ-X mass spectrometer with Tribrid architecture consisting of quadrupole mass filter, linear ion trap and Orbitrap mass analyzers. + MS_Orbitrap_IQ_X = 1003411, + + /// timsTOF Ultra 2: Bruker Daltonics timsTOF Ultra 2. + MS_timsTOF_Ultra_2 = 1003412, + + /// Kojak: Kojak open-source crosslinked peptide sequence search engine developed at the Institute for Systems Biology. + MS_Kojak = 1003413, + + /// Kojak:score: The Kojak score for an individual peptide sequence, similar to Comet:xcorr. + MS_Kojak_score = 1003414, + + /// Kojak:expectation value: The Kojak expectation value for an individual peptide sequence. + MS_Kojak_expectation_value = 1003415, + + /// Kojak:matched ions: The number of matched ions for an individual peptide sequence in a Kojak result. + MS_Kojak_matched_ions = 1003416, + + /// Kojak:consecutive matched ions: The highest run of consecutive matched ions for an individual peptide sequence in a Kojak result. + MS_Kojak_consecutive_matched_ions = 1003417, + + /// Kojak:delta score: The difference between the top Kojak score and the next best Kojak score for a PSM. + MS_Kojak_delta_score = 1003418, + + /// Kojak:rank: The rank of an individual peptide from the first pass of the Kojak scoring algorithm. Applies only to sequences in a crosslinked result. + MS_Kojak_rank = 1003419, + + /// Kojak:score xlink: The Kojak score for a crosslinked pair of peptide sequences, similar to Comet:xcorr. + MS_Kojak_score_xlink = 1003420, + + /// Kojak:expectation value xlink: The Kojak expectation value for a crosslinked pair of peptide sequences. + MS_Kojak_expectation_value_xlink = 1003421, + + /// Kojak:matched ions xlink: The number of matched ions for a crosslinked pair of peptide sequences in a Kojak result. + MS_Kojak_matched_ions_xlink = 1003422, + + /// Orbitrap Exploris GC 240: Orbitrap Exploris GC 240 Mass Spectrometer. + MS_Orbitrap_Exploris_GC_240 = 1003423, + + /// selected fragment theoretical m/z observed intensity spectrum: Spectrum for which the peaks are limited to a subset of known product ions that are important for subsequent identification, whose m/z values are corrected to theoretical values, and intensity values are experimentally derived. + MS_selected_fragment_theoretical_m_z_observed_intensity_spectrum = 1003424, + /// Number of Occurrences: The number of times something happened. NCIT_Number_of_Occurrences = 103150827, @@ -10928,6 +10982,30 @@ enum PWIZ_API_DECL CVID /// environment metric: QC metric related to measurements of the ambient environment, such as the laboratory. MS_environment_metric = 4000024, + /// precursor ion current chromatogram: Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time. + MS_precursor_ion_current_chromatogram = 4000025, + + /// precursor ion chromatogram (precursor ion current chromatogram): Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time. + MS_precursor_ion_chromatogram = MS_precursor_ion_current_chromatogram, + + /// fragment ppm deviation median: The median of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied. + MS_fragment_ppm_deviation_median = 4000026, + + /// fragment ppm deviation mean: The mean of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied + MS_fragment_ppm_deviation_mean = 4000027, + + /// fragment ppm deviation sigma: The standard deviation of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied + MS_fragment_ppm_deviation_sigma = 4000028, + + /// area under TIC in MS1: The area under the total ion current chromatogram (MS:1000235) of all MS1 spectra. + MS_area_under_TIC_in_MS1 = 4000029, + + /// area under TIC in MS2: The area under the total ion current chromatogram (MS:1000235) of all MS2 spectra. + MS_area_under_TIC_in_MS2 = 4000030, + + /// peak area of MS1 vs MS2 signal ratio: The ratio of the area under TIC of MS1 (MS:4000029) divided by the area under the TIC of MS2 (MS:4000030). + MS_peak_area_of_MS1_vs_MS2_signal_ratio = 4000031, + /// XIC50 fraction: The number of XIC that account for the top half of all XIC-FWHM divided by the number of all XIC. MS_XIC50_fraction = 4000050, @@ -15887,14 +15965,14 @@ enum PWIZ_API_DECL CVID /// DBIA: Desthiobiotinylation of cysteine with DBIA probe. UNIMOD_DBIA = 300002062, - /// Mono_Nγ-propargyl-L-Gln_desthiobiotin: Monomodification of Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin = 300002067, + /// Mono_Ngamma-propargyl-L-Gln_desthiobiotin: Monomodification of Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin = 300002067, - /// Di_L-Glu_Nγ-propargyl-L-Gln_desthiobiotin: Dimodification of L-Glu and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin = 300002068, + /// Di_L-Glu_Ngamma-propargyl-L-Gln_desthiobiotin: Dimodification of L-Glu and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin = 300002068, - /// Di_L-Gln_Nγ-propargyl-L-Gln_desthiobiotin: Dimodification of L-Gln and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin = 300002069, + /// Di_L-Gln_Ngamma-propargyl-L-Gln_desthiobiotin: Dimodification of L-Gln and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin = 300002069, /// L-Gln: Monomodification with glutamine. UNIMOD_L_Gln = 300002070, @@ -15935,6 +16013,63 @@ enum PWIZ_API_DECL CVID /// Label:13C(2)15N(1): 13C(2) 15N(1) Silac label. UNIMOD_Label_13C_2_15N_1_ = 300002088, + /// DPIA: Desthiobiotinylation of cysteine with DPIA (Desthiobiotin polyethyleneoxide iodoacetamide) probe. + UNIMOD_DPIA = 300002106, + + /// Acetoacetyl: Acetoacetylation. + UNIMOD_Acetoacetyl = 300002107, + + /// Isovaleryl: Isovalerylation. + UNIMOD_Isovaleryl = 300002108, + + /// 2-methylbutyryl: 2-methylbutyrylation. + UNIMOD_2_methylbutyryl = 300002109, + + /// Tiglyl: Tiglylation. + UNIMOD_Tiglyl = 300002110, + + /// 3-methylglutaryl: 3-methylglutarylation. + UNIMOD_3_methylglutaryl = 300002111, + + /// 3-methylglutaconyl: 3-methylglutaconylation. + UNIMOD_3_methylglutaconyl = 300002112, + + /// 3-hydroxy-3-methylglutaryl: 3-hydroxy-3-methylglutarylation. + UNIMOD_3_hydroxy_3_methylglutaryl = 300002113, + + /// Lactylation: Lactylation(Lac). + UNIMOD_Lactylation = 300002114, + + /// Pyruvoyl: Pyruvoylation. + UNIMOD_Pyruvoyl = 300002115, + + /// Glyoxylyl: Glyoxylylation. + UNIMOD_Glyoxylyl = 300002116, + + /// Itaconatyl: Itaconatylation. + UNIMOD_Itaconatyl = 300002117, + + /// Itaconyl: Itaconylation. + UNIMOD_Itaconyl = 300002118, + + /// ValGly: UFMylation residue. + UNIMOD_ValGly = 300002119, + + /// Pentanoyl: Pentanoylation. + UNIMOD_Pentanoyl = 300002120, + + /// Hexanoyl: Hexanoylation. + UNIMOD_Hexanoyl = 300002121, + + /// Label:13C(6)15N(2)+TMT6plex: Sixplex Tandem Mass Tag 13C(6) 15N(2) Silac label. + UNIMOD_Label_13C_6_15N_2__TMT6plex = 300002122, + + /// Label:13C(6)15N(2)+TMTpro: TMTpro Tandem Mass Tag 13C(6) 15N(2) Silac label. + UNIMOD_Label_13C_6_15N_2__TMTpro = 300002123, + + /// 2PCA-triazole-ethanethiol: Cleaved 2PCA clicked to biotin-SS-azide. + UNIMOD_2PCA_triazole_ethanethiol = 300002126, + /// unit: A unit of measurement is a standardized quantity of a physical quality. UO_unit = 400000000, diff --git a/pwiz/data/common/psi-ms.obo b/pwiz/data/common/psi-ms.obo index 3b372e9695..1f163b9175 100644 --- a/pwiz/data/common/psi-ms.obo +++ b/pwiz/data/common/psi-ms.obo @@ -1,6 +1,6 @@ format-version: 1.2 -data-version: 4.1.163 -date: 19:07:2024 07:15 +data-version: 4.1.182 +date: 11:10:2024 07:15 saved-by: Joshua Klein auto-generated-by: OBO-Edit 2.3.1 default-namespace: MS @@ -20,7 +20,7 @@ remark: creator: Pierre-Alain Binz chuv.ch> remark: creator: Gerhard Mayer rub.de> remark: creator: Joshua Klein bu.edu> remark: creator: Chris Bielow fu-berlin.de> -remark: creator: Wout Bittremieux health.ucsd.edu> +remark: creator: Wout Bittremieux uantwerpen.be> remark: creator: Nils Hoffmann < nils.hoffmann <-at-> cebitec.uni-bielefeld.de> remark: creator: Julian Uszkoreit ruhr-uni-bochum.de> remark: creator: Mathias Walzer ebi.ac.uk> @@ -7312,11 +7312,12 @@ is_a: MS:1001085 ! protein-level identification attribute [Term] id: MS:1001117 -name: theoretical mass +name: theoretical neutral mass def: "The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier." [PSI:PI] is_a: MS:1001105 ! peptide sequence-level identification attribute relationship: has_units UO:0000221 ! dalton relationship: has_value_type xsd:double ! The allowed value-type for this CV term +synonym: "theoretical mass" EXACT [] [Term] id: MS:1001118 @@ -7742,6 +7743,18 @@ name: search statistics def: "The details of the actual run of the search." [PSI:PI] is_a: MS:1001405 ! spectrum identification result details +[Term] +id: MS:1001185 +name: Mobilion MBI format +def: "Mobilion MBI file format." [PSI:MS] +is_a: MS:1000560 ! mass spectrometer file format + +[Term] +id: MS:1001186 +name: Mobilion MBI nativeID format +def: "Native format defined by frame=xsd:nonNegativeInteger scan=xsd:nonNegativeInteger." [PSI:MS] +is_a: MS:1000767 ! native spectrum identifier format + [Term] id: MS:1001189 name: modification specificity peptide N-term @@ -14811,6 +14824,7 @@ id: MS:1002257 name: Comet:expectation value def: "The Comet result 'Expectation value'." [PSI:PI] is_a: MS:1001153 ! search engine specific score +is_a: MS:1001143 ! PSM-level search engine specific statistic relationship: has_value_type xsd:double ! The allowed value-type for this CV term [Term] @@ -15377,8 +15391,9 @@ relationship: has_value_type xsd:boolean ! The allowed value-type for this CV te [Term] id: MS:1002342 -name: MZmine +name: mzmine def: "A framework for differential analysis of mass spectrometry data." [PMID:16403790, PMID:20650010] +synonym: "MZmine" EXACT [] is_a: MS:1001456 ! analysis software is_a: MS:1001457 ! data processing software @@ -15831,6 +15846,7 @@ is_a: MS:1002704 ! protein-level result list attribute is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_value_type xsd:int ! The allowed value-type for this CV term +relationship: has_units UO:0000189 ! count unit [Term] id: MS:1002405 @@ -20247,6 +20263,7 @@ id: MS:1003074 name: predicted spectrum def: "Spectrum that originates from a compututational algorithm that attempts to predict spectra." [PSI:PI] is_a: MS:1003072 ! spectrum origin type +is_a: MS:1003065 ! spectrum aggregation type [Term] id: MS:1003075 @@ -20994,7 +21011,7 @@ relationship: has_value_type xsd:float ! The allowed value-type for this CV term id: MS:1003181 name: combined dissociation method def: "Combination of two or more dissociation methods that are known by a special term." [PSI:PI] -is_a: MS:1000044 ! dissociation method +is_a: MS:1000510 ! precursor activation attribute [Term] id: MS:1003182 @@ -21453,6 +21470,7 @@ is_a: MS:1002702 ! peptide sequence-level result list attribute is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_value_type xsd:int ! The allowed value-type for this CV term +relationship: has_units UO:0000189 ! count unit [Term] id: MS:1003251 @@ -21462,6 +21480,7 @@ is_a: MS:1002700 ! PSM-level result list attribute is_a: MS:4000003 ! single value relationship: has_value_type xsd:int ! The allowed value-type for this CV term relationship: has_metric_category MS:4000008 ! ID based metric +relationship: has_units UO:0000189 ! count unit [Term] id: MS:1003252 @@ -21475,6 +21494,7 @@ name: DIA-NN def: "A universal software for data-independent acquisition (DIA) proteomics data processing" [PMID:31768060, https://github.com/vdemichev/DiaNN] is_a: MS:1001139 ! quantitation software name is_a: MS:1001456 ! analysis software +is_a: MS:1003207 ! library creation software [Term] id: MS:1003254 @@ -22515,6 +22535,20 @@ name: spectrum clustering software def: "Software designed to group multiple mass spectra by high similarity, generally with the goal of grouping replicate spectra derived from the same analyte." [PSI:MS] is_a: MS:1000531 ! software +[Term] +id: MS:1003407 +name: Scout +def: "Identifying crosslinked peptides in complex protein mixtures" [PSI:MS] +is_a: MS:1001456 ! analysis software + +[Term] +id: MS:1003408 +name: Scout score +def: "Scout identification search engine score" [PSI:MS] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1003407 ! higher score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + [Term] id: MS:1003409 name: Stellar @@ -22529,6 +22563,109 @@ is_a: MS:1000510 ! precursor activation attribute relationship: has_units UO:0000266 ! electronvolt relationship: has_value_type xsd:float ! The allowed value-type for this CV term +[Term] +id: MS:1003411 +name: Orbitrap IQ-X +def: "Thermo Scientific Orbitrap IQ-X mass spectrometer with Tribrid architecture consisting of quadrupole mass filter, linear ion trap and Orbitrap mass analyzers." [PSI:MS] +is_a: MS:1000494 ! Thermo Scientific instrument model + +[Term] +id: MS:1003412 +name: timsTOF Ultra 2 +def: "Bruker Daltonics timsTOF Ultra 2." [PSI:MS] +is_a: MS:1003123 ! Bruker Daltonics timsTOF series + +[Term] +id: MS:1003413 +name: Kojak +def: "Kojak open-source crosslinked peptide sequence search engine developed at the Institute for Systems Biology." [PMID:36629399] +is_a: MS:1001456 ! analysis software + +[Term] +id: MS:1003414 +name: Kojak:score +def: "The Kojak score for an individual peptide sequence, similar to Comet:xcorr." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + +[Term] +id: MS:1003415 +name: Kojak:expectation value +def: "The Kojak expectation value for an individual peptide sequence." [PSI:PI] +is_a: MS:1001153 ! search engine specific score +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002109 ! lower score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + +[Term] +id: MS:1003416 +name: Kojak:matched ions +def: "The number of matched ions for an individual peptide sequence in a Kojak result." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:int ! The allowed value-type for this CV term + +[Term] +id: MS:1003417 +name: Kojak:consecutive matched ions +def: "The highest run of consecutive matched ions for an individual peptide sequence in a Kojak result." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:int ! The allowed value-type for this CV term + +[Term] +id: MS:1003418 +name: Kojak:delta score +def: "The difference between the top Kojak score and the next best Kojak score for a PSM." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + +[Term] +id: MS:1003419 +name: Kojak:rank +def: "The rank of an individual peptide from the first pass of the Kojak scoring algorithm. Applies only to sequences in a crosslinked result." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002109 ! lower score better +relationship: has_value_type xsd:int ! The allowed value-type for this CV term + +[Term] +id: MS:1003420 +name: Kojak:score xlink +def: "The Kojak score for a crosslinked pair of peptide sequences, similar to Comet:xcorr." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + +[Term] +id: MS:1003421 +name: Kojak:expectation value xlink +def: "The Kojak expectation value for a crosslinked pair of peptide sequences." [PSI:PI] +is_a: MS:1001153 ! search engine specific score +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002109 ! lower score better +relationship: has_value_type xsd:double ! The allowed value-type for this CV term + +[Term] +id: MS:1003422 +name: Kojak:matched ions xlink +def: "The number of matched ions for a crosslinked pair of peptide sequences in a Kojak result." [PSI:PI] +is_a: MS:1001143 ! PSM-level search engine specific statistic +relationship: has_order MS:1002108 ! higher score better +relationship: has_value_type xsd:int ! The allowed value-type for this CV term + +[Term] +id: MS:1003423 +name: Orbitrap Exploris GC 240 +def: "Orbitrap Exploris GC 240 Mass Spectrometer." [PSI:MS] +is_a: MS:1000494 ! Thermo Scientific instrument model + +[Term] +id: MS:1003424 +name: selected fragment theoretical m/z observed intensity spectrum +def: "Spectrum for which the peaks are limited to a subset of known product ions that are important for subsequent identification, whose m/z values are corrected to theoretical values, and intensity values are experimentally derived." [PSI:PI] +is_a: MS:1003072 ! spectrum origin type [Term] id: MS:4000000 @@ -22676,6 +22813,96 @@ name: environment metric def: "QC metric related to measurements of the ambient environment, such as the laboratory." [PSI:MS] is_a: MS:4000001 ! QC metric + +[Term] +id: MS:4000025 +name: precursor ion current chromatogram +def: "Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time." [PSI:MS] +synonym: "precursor ion chromatogram" EXACT [] +is_a: MS:1000810 ! ion current chromatogram +is_a: MS:4000004 ! n-tuple +relationship: has_metric_category MS:4000009 ! ID free metric +relationship: has_metric_category MS:4000012 ! single run based metric +relationship: has_metric_category MS:4000017 ! chromatogram metric +relationship: has_metric_category MS:4000018 ! XIC metric +relationship: has_metric_category MS:4000021 ! MS1 metric +relationship: has_value_type xsd:float ! The allowed value-type for this CV term + + +[Term] +id: MS:4000026 +name: fragment ppm deviation median +def: "The median of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied." [PSI:MS] +comment: Factors like temperature, airflow, or instrument calibration can cause mass shifts. +is_a: MS:4000003 ! single value +relationship: has_metric_category MS:4000008 ! ID based metric +relationship: has_metric_category MS:4000022 ! MS2 metric +relationship: has_value_concept MS:1000014 ! accuracy +relationship: has_units UO:0000169 ! parts per million +relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000574 ! center value + +[Term] +id: MS:4000027 +name: fragment ppm deviation mean +def: "The mean of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied" [PSI:MS] +comment: Factors like temperature, airflow, or instrument calibration can cause mass shifts. See MS:4000178 for the MS1 equivalent. +is_a: MS:4000003 ! single value +relationship: has_metric_category MS:4000008 ! ID based metric +relationship: has_metric_category MS:4000022 ! MS2 metric +relationship: has_value_concept MS:1000014 ! accuracy +relationship: has_units UO:0000169 ! parts per million +relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean + +[Term] +id: MS:4000028 +name: fragment ppm deviation sigma +def: "The standard deviation of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied" [PSI:MS] +comment: Factors like temperature, airflow, or instrument calibration can cause mass shifts. See MS:4000179 for the MS1 equivalent. +is_a: MS:4000003 ! single value +relationship: has_metric_category MS:4000008 ! ID based metric +relationship: has_metric_category MS:4000022 ! MS2 metric +relationship: has_value_concept MS:1000830 ! precision +relationship: has_units UO:0000169 ! parts per million +relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation + +[Term] +id: MS:4000029 +name: area under TIC in MS1 +def: "The area under the total ion current chromatogram (MS:1000235) of all MS1 spectra." [PSI:MS] +comment: The metric informs about the dynamic range of the acquisition. Differences between samples of an experiment may indicate differences in the dynamic range and/or in the sample content. The signal can be affected by contamination, retention time shifts, or loss of hydrophilic/hydrophobic peptides. +is_a: MS:4000003 ! single value +relationship: has_metric_category MS:4000009 ! ID free +relationship: has_metric_category MS:4000017 ! chromatogram metric +relationship: has_metric_category MS:4000021 ! MS1 metric +relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000209 ! area under curve + +[Term] +id: MS:4000030 +name: area under TIC in MS2 +def: "The area under the total ion current chromatogram (MS:1000235) of all MS2 spectra." [PSI:MS] +comment: The metric informs about the dynamic range of the acquisition. Differences between samples of an experiment may indicate differences in the dynamic range and/or in the sample content. The signal can be affected by contamination, retention time shifts, or loss of hydrophilic/hydrophobic peptides. Issues such as contamination on the MS front-end and fragmentation efficiency can lead to poor MS signals. Contamination would decrease both MS1 and MS2 S/N, while poor fragmentation efficiency affects MS2 signal but leaves MS1 signal unchanged. +is_a: MS:4000003 ! single value +relationship: has_metric_category MS:4000009 ! ID free +relationship: has_metric_category MS:4000017 ! chromatogram metric +relationship: has_metric_category MS:4000022 ! MS2 metric +relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000209 ! area under curve + +[Term] +id: MS:4000031 +name: peak area of MS1 vs MS2 signal ratio +def: "The ratio of the area under TIC of MS1 (MS:4000029) divided by the area under the TIC of MS2 (MS:4000030)." [PSI:MS] +comment: Poor fragmentation efficiency or precursor fragmentation intensity thresholds affect MS2 signal but leave MS1 signal unchanged. +is_a: MS:4000003 ! single value +is_a: MS:1001848 ! simple ratio of two values +relationship: has_metric_category MS:4000009 ! ID free +relationship: has_metric_category MS:4000017 ! chromatogram metric +relationship: has_value_type xsd:float ! The allowed value-type for this CV term + [Term] id: MS:4000050 name: XIC50 fraction @@ -22686,7 +22913,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term -relationship: has_value_concept UO:0000191 ! fraction +relationship: has_units UO:0000191 ! fraction [Term] id: MS:4000051 @@ -22701,6 +22928,8 @@ relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000018 ! XIC metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_value_concept MS:1000086 ! full width at half-maximum +relationship: has_value_concept STATO:0000291 ! quantile +relationship: has_units UO:0000010 ! second [Term] id: MS:4000052 @@ -22714,6 +22943,8 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000018 ! XIC metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000105 ! log signal intensity ratio +relationship: has_units UO:0000191 ! fraction [Term] id: MS:4000053 @@ -22794,6 +23025,7 @@ relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000017 ! chromatogram metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000105 ! log signal intensity ratio [Term] id: MS:4000058 @@ -22809,6 +23041,7 @@ relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000017 ! chromatogram metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000105 ! log signal intensity ratio [Term] id: MS:4000059 @@ -22850,6 +23083,8 @@ relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:int ! The allowed value-type for this CV term relationship: has_value_concept NCIT:C45781 ! Density +relationship: has_value_concept STATO:0000291 ! quantile +relationship: has_units UO:0000189 ! count unit [Term] id: MS:4000062 @@ -22865,6 +23100,7 @@ relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:int ! The allowed value-type for this CV term relationship: has_value_concept NCIT:C45781 ! Density +relationship: has_value_concept STATO:0000291 ! quantile relationship: has_units UO:0000189 ! count unit [Term] @@ -22947,7 +23183,7 @@ name: spectra half-TIC def: "The minimal proportion of peaks needed to account for at least 50% of the total ion current in each individual spectrum considered, recorded in a mandatory fraction column. Either USI or native spectrum identifier columns must be present as well." [PSI:MS] is_a: MS:4000005 ! table relationship: has_metric_category MS:4000009 ! ID free metric -relationship: has_metric_category MS:4000022 ! MS2 metric +relationship: has_metric_category MS:4000019 ! MS metric relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_optional_column MS:1003063 ! universal spectrum identifier relationship: has_optional_column MS:1000767 ! native spectrum identifier format @@ -22964,6 +23200,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000019 ! MS metric relationship: has_units MS:1000040 ! m/z +relationship: has_value_concept STATO:0000035 ! range [Term] id: MS:4000070 @@ -22975,6 +23212,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000012 ! single run based metric relationship: has_metric_category MS:4000016 ! retention time metric relationship: has_units UO:0000010 ! second +relationship: has_value_concept STATO:0000035 ! range [Term] id: MS:4000071 @@ -23374,6 +23612,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000109 @@ -23384,6 +23623,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000110 @@ -23394,6 +23634,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000111 @@ -23404,6 +23645,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000112 @@ -23414,6 +23656,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000113 @@ -23424,6 +23667,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000114 @@ -23434,6 +23678,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000115 @@ -23444,6 +23689,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000116 @@ -23455,6 +23701,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000117 @@ -23466,6 +23713,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000118 @@ -23477,6 +23725,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000119 @@ -23488,6 +23737,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000120 @@ -23499,6 +23749,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000121 @@ -23509,6 +23760,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000122 @@ -23519,6 +23771,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000123 @@ -23529,6 +23782,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000124 @@ -23539,6 +23793,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000125 @@ -23549,6 +23804,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000126 @@ -23559,6 +23815,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000127 @@ -23569,6 +23826,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000128 @@ -23579,6 +23837,7 @@ is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000129 @@ -23589,6 +23848,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000130 @@ -23599,6 +23859,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000131 @@ -23609,6 +23870,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000132 @@ -23620,6 +23882,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000133 @@ -23631,6 +23894,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000134 @@ -23642,6 +23906,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000135 @@ -23653,6 +23918,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000136 @@ -23663,6 +23929,7 @@ is_a: MS:4000004 ! n-tuple relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000137 @@ -23674,6 +23941,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000138 @@ -23685,6 +23953,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000139 @@ -23696,6 +23965,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000140 @@ -23707,6 +23977,7 @@ relationship: has_metric_category MS:4000009 ! ID free metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_units UO:0000028 ! millisecond relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000036 ! outlier [Term] id: MS:4000141 @@ -23877,6 +24148,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000162 @@ -23888,6 +24160,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000291 ! quantile [Term] id: MS:4000163 @@ -23899,6 +24172,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000164 @@ -23910,6 +24184,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000165 @@ -23921,6 +24196,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000166 @@ -23932,6 +24208,7 @@ relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_metric_category MS:4000022 ! MS2 metric relationship: has_value_type xsd:float ! The allowed value-type for this CV term relationship: has_units MS:1000043 ! intensity unit +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000167 @@ -24103,6 +24380,7 @@ comment: "High values may indicate a sample handling issue, and/or insufficient is_a: MS:4000003 ! single value relationship: has_metric_category MS:4000008 ! ID based metric relationship: has_value_type xsd:float ! The allowed value-type for this CV +relationship: has_units UO:0000191 ! fraction relationship: has_domain MS:1002305 ! value between 0 and 1 inclusive relationship: has_order MS:1002109 ! lower score better synonym: "PG: Contaminants" NARROW [] @@ -24117,6 +24395,7 @@ relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_concept MS:1000014 ! accuracy relationship: has_units UO:0000169 ! parts per million relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000401 ! sample mean [Term] id: MS:4000179 @@ -24128,6 +24407,7 @@ relationship: has_metric_category MS:4000021 ! MS1 metric relationship: has_value_concept MS:1000830 ! precision relationship: has_units UO:0000169 ! parts per million relationship: has_value_type xsd:float ! The allowed value-type for this CV term +relationship: has_value_concept STATO:0000237 ! standard deviation [Term] id: MS:4000180 @@ -24155,20 +24435,6 @@ synonym: "RT-MSMS-Q2" RELATED [PMID:24494671] synonym: "RT-MSMS-Q3" RELATED [PMID:24494671] synonym: "RT-MSMS-Q4" RELATED [PMID:24494671] -[Term] -id: MS:1003407 -name: Scout -def: "Identifying crosslinked peptides in complex protein mixtures" [PSI:MS] -is_a: MS:1001456 ! analysis software - -[Term] -id: MS:1003408 -name: Scout score -def: "Scout identification search engine score" [PSI:MS] -is_a: MS:1001143 ! PSM-level search engine specific statistic -relationship: has_order MS:1003407 ! higher score better -relationship: has_value_type xsd:double ! The allowed value-type for this CV term - [Term] id: PEFF:0000001 name: PEFF CV term @@ -25100,5 +25366,3 @@ synonym: "A^[2]" RELATED [] is_a: UO:0000047 created_by: gkoutos creation_date: 2013-06-27T05:06:40Z - - diff --git a/pwiz/data/common/unimod.obo b/pwiz/data/common/unimod.obo index c202b3bab2..7c282fe289 100644 --- a/pwiz/data/common/unimod.obo +++ b/pwiz/data/common/unimod.obo @@ -1,5 +1,5 @@ format-version: 1.4 -date: 29:02:2024 10:49 +date: 12:08:2024 11:33 saved-by: psi-pi_team default-namespace: UNIMOD @@ -680,7 +680,7 @@ xref: delta_composition "H(5) C(3) N O" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2002-08-19 19:17:11" -xref: date_time_modified "2010-12-21 16:57:03" +xref: date_time_modified "2024-08-12 09:49:28" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "0" @@ -1413,7 +1413,7 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:43 name: HexNAc -def: "N-Acetylhexosamine." [RESID:AA0151, FindMod:GLCN, RESID:AA0155, PMID:3086323, RESID:AA0154, URL:https\://glyconnect.expasy.org/browser/global/compositions/search?hexnac=1&mode=exact, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=43] +def: "N-Acetylhexosamine." [FindMod:GLCN, RESID:AA0155, PMID:3086323, RESID:AA0154, RESID:AA0151, URL:https\://glyconnect.expasy.org/browser/global/compositions/search?hexnac=1&mode=exact, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=43] comment: The amine derivative of a hexose formed by replacing a hydroxyl group with an amino group.(+acetyl group). xref: record_id "43" xref: delta_mono_mass "203.079373" @@ -1422,7 +1422,7 @@ xref: delta_composition "HexNAc" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2002-08-19 19:17:11" -xref: date_time_modified "2017-03-30 14:45:58" +xref: date_time_modified "2024-08-12 09:50:41" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -1455,14 +1455,14 @@ xref: spec_2_hidden "1" xref: spec_2_site "S" xref: spec_2_position "Anywhere" xref: spec_2_classification "O-linked glycosylation" -xref: spec_2_neutral_loss_0_mono_mass "0" -xref: spec_2_neutral_loss_0_avge_mass "0" -xref: spec_2_neutral_loss_0_flag "false" -xref: spec_2_neutral_loss_0_composition "0" xref: spec_2_neutral_loss_204_mono_mass "203.079373" xref: spec_2_neutral_loss_204_avge_mass "203.1925" xref: spec_2_neutral_loss_204_flag "false" xref: spec_2_neutral_loss_204_composition "HexNAc" +xref: spec_2_neutral_loss_0_mono_mass "0" +xref: spec_2_neutral_loss_0_avge_mass "0" +xref: spec_2_neutral_loss_0_flag "false" +xref: spec_2_neutral_loss_0_composition "0" xref: spec_3_group "3" xref: spec_3_hidden "1" xref: spec_3_site "C" @@ -1721,7 +1721,7 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:53 name: HNE -def: "4-hydroxynonenal (HNE)." [PMID:11327326, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=53] +def: "4-hydroxynonenal (HNE)." [PMID:11327326, PMID:15276160, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=53] comment: A lipid-type modification. HNE forms a Michael addition product on Cysteine, Histidine and Lysines. Unusually, it doesn\'t replace a hydrogen on the amino acid side chain. xref: record_id "53" xref: delta_mono_mass "156.11503" @@ -1730,7 +1730,7 @@ xref: delta_composition "H(16) C(9) O(2)" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2002-08-19 19:17:11" -xref: date_time_modified "2012-03-09 11:21:00" +xref: date_time_modified "2024-06-27 09:30:34" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -1759,6 +1759,11 @@ xref: spec_5_site "L" xref: spec_5_position "Anywhere" xref: spec_5_classification "Post-translational" xref: spec_5_misc_notes "GFAP from human brain tissues" +xref: spec_6_group "6" +xref: spec_6_hidden "1" +xref: spec_6_site "R" +xref: spec_6_position "Anywhere" +xref: spec_6_classification "Post-translational" is_a: UNIMOD:0 ! unimod root node @@ -4667,7 +4672,7 @@ xref: delta_composition "H(13) C(10) N(5) O(9) P(2) Pent" xref: username_of_poster "ionjockey" xref: group_of_poster "users" xref: date_time_posted "2004-05-27 20:53:37" -xref: date_time_modified "2017-11-23 14:29:45" +xref: date_time_modified "2024-08-12 09:51:41" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -4741,7 +4746,7 @@ id: UNIMOD:214 name: iTRAQ4plex def: "Representative mass and accurate mass for 116 & 117." [URL:http\://docs.appliedbiosystems.com/pebiodocs/04351918.pdf, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=214] comment: Different channels have the same nominal mass but slightly different exact masses. Use this value for all channels for quantitation purposes. mTRAQ heavy is identical to iTRAQ4plex 117. -synonym: "AKA iTRAQ4plex116/7 Applied Biosystems iTRAQ(TM) multiplexed quantitation chemistry" RELATED [] +synonym: "Applied Biosystems iTRAQ(TM) multiplexed quantitation chemistry AKA iTRAQ4plex116/7" RELATED [] xref: record_id "214" xref: delta_mono_mass "144.102063" xref: delta_avge_mass "144.1544" @@ -4749,7 +4754,7 @@ xref: delta_composition "H(12) C(4) 13C(3) N 15N O" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2004-06-08 14:04:07" -xref: date_time_modified "2017-11-09 09:35:25" +xref: date_time_modified "2024-08-12 09:52:54" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "0" @@ -7526,7 +7531,7 @@ xref: delta_composition "H(4) C(3) O(2)" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2005-10-07 22:18:20" -xref: date_time_modified "2021-02-09 10:33:42" +xref: date_time_modified "2024-08-12 10:05:50" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -8039,7 +8044,7 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:405 name: Phosphoadenosine -def: "AMP." [RESID:AA0371, RESID:AA0227, RESID:AA0203, RESID:AA0267, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=405] +def: "AMP." [RESID:AA0267, RESID:AA0203, RESID:AA0371, RESID:AA0227, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=405] xref: record_id "405" xref: delta_mono_mass "329.05252" xref: delta_avge_mass "329.2059" @@ -8047,7 +8052,7 @@ xref: delta_composition "H(12) C(10) N(5) O(6) P" xref: username_of_poster "unimod" xref: group_of_poster "admin" xref: date_time_posted "2005-10-11 21:34:01" -xref: date_time_modified "2021-03-11 13:32:18" +xref: date_time_modified "2024-08-12 10:05:28" xref: approved "1" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -8076,14 +8081,14 @@ xref: spec_3_hidden "1" xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Post-translational" -xref: spec_3_neutral_loss_0_mono_mass "0" -xref: spec_3_neutral_loss_0_avge_mass "0" -xref: spec_3_neutral_loss_0_flag "false" -xref: spec_3_neutral_loss_0_composition "0" xref: spec_3_neutral_loss_348_mono_mass "347.063085" xref: spec_3_neutral_loss_348_avge_mass "347.2212" xref: spec_3_neutral_loss_348_flag "false" xref: spec_3_neutral_loss_348_composition "H(14) C(10) N(5) O(7) P" +xref: spec_3_neutral_loss_0_mono_mass "0" +xref: spec_3_neutral_loss_0_avge_mass "0" +xref: spec_3_neutral_loss_0_flag "false" +xref: spec_3_neutral_loss_0_composition "0" xref: spec_4_group "4" xref: spec_4_hidden "1" xref: spec_4_site "H" @@ -10354,7 +10359,7 @@ xref: delta_composition "H(12) C(5) 13C(2) N(2) 18O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2006-10-16 13:46:49" -xref: date_time_modified "2017-11-09 09:36:24" +xref: date_time_modified "2024-08-12 09:55:37" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -10394,7 +10399,7 @@ xref: delta_composition "H(12) C(6) 13C N 15N 18O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2006-10-16 13:48:16" -xref: date_time_modified "2017-11-09 09:34:04" +xref: date_time_modified "2024-08-12 09:55:49" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -13685,7 +13690,7 @@ xref: delta_composition "H(3) C(6) N O" xref: username_of_poster "verena-meyer" xref: group_of_poster "" xref: date_time_posted "2006-12-04 16:04:56" -xref: date_time_modified "2014-07-09 16:57:01" +xref: date_time_modified "2024-08-12 10:05:07" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -13711,7 +13716,7 @@ xref: delta_composition "H 2H(3) C(6) N O" xref: username_of_poster "verena-meyer" xref: group_of_poster "" xref: date_time_posted "2006-12-04 16:12:54" -xref: date_time_modified "2014-07-09 16:57:50" +xref: date_time_modified "2024-08-12 10:04:46" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -14063,7 +14068,7 @@ xref: delta_composition "H(24) C(7) 13C(7) N(3) 15N O(3)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2007-01-11 09:53:13" -xref: date_time_modified "2017-11-09 09:38:11" +xref: date_time_modified "2024-08-12 09:56:06" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "0" @@ -14126,7 +14131,7 @@ xref: delta_composition "H(24) C(8) 13C(6) N(2) 15N(2) O(3)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2007-01-11 09:56:21" -xref: date_time_modified "2017-11-09 09:37:18" +xref: date_time_modified "2024-08-12 09:56:28" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -14246,9 +14251,9 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:737 name: TMT6plex -def: "Sixplex Tandem Mass Tag®." [URL:https\://www.piercenet.com/instructions/2162073.pdf, URL:http\://www.piercenet.com/instructions/2162457.pdf, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=737] +def: "Sixplex Tandem Mass Tag®." [URL:http\://www.piercenet.com/instructions/2162457.pdf, URL:https\://www.piercenet.com/instructions/2162073.pdf, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=737] comment: M/z values of the TMT® fragment ions to be quantified for 6plex and 10plex: 126.12773 127.12476 128.13443 129.13147 130.14114 131.13818. Additional m/z values for 10plex: 127.13108 128.12811 129.13779 130.13482. -synonym: "Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc. Also applies to TMT10plex Tandem Mass Tag sixplex labelling kit Proteome Sciences This is a nominal. representative mass" RELATED [] +synonym: "Tandem Mass Tag sixplex labelling kit Proteome Sciences Also applies to TMT10plex Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc. This is a nominal. representative mass" RELATED [] xref: record_id "737" xref: delta_mono_mass "229.162932" xref: delta_avge_mass "229.2634" @@ -14256,7 +14261,7 @@ xref: delta_composition "H(20) C(8) 13C(4) N 15N O(2)" xref: username_of_poster "JUergen.schaefer" xref: group_of_poster "" xref: date_time_posted "2007-03-01 13:44:23" -xref: date_time_modified "2014-11-08 15:20:24" +xref: date_time_modified "2024-08-12 10:10:11" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "0" @@ -14296,7 +14301,7 @@ id: UNIMOD:738 name: TMT2plex def: "Duplex Tandem Mass Tag®." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=738] comment: Duplex-TMT® reagents 2TMT-126, 2TMT-127. m/z values of the TMT® fragment ions to be quantified: 126.12773 127.13108. -synonym: "Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc. Tandem Mass Tag Duplex labelling kit Proteome Sciences" RELATED [] +synonym: "Tandem Mass Tag Duplex labelling kit Proteome Sciences Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc." RELATED [] xref: record_id "738" xref: delta_mono_mass "225.155833" xref: delta_avge_mass "225.2921" @@ -14304,7 +14309,7 @@ xref: delta_composition "H(20) C(11) 13C N(2) O(2)" xref: username_of_poster "JUergen.schaefer" xref: group_of_poster "" xref: date_time_posted "2007-03-01 13:53:36" -xref: date_time_modified "2014-11-08 15:19:53" +xref: date_time_modified "2024-08-12 10:09:41" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "0" @@ -14352,7 +14357,7 @@ xref: delta_composition "H(20) C(12) N(2) O(2)" xref: username_of_poster "JUergen.schaefer" xref: group_of_poster "" xref: date_time_posted "2007-03-02 09:29:50" -xref: date_time_modified "2011-11-25 11:15:14" +xref: date_time_modified "2024-08-12 10:08:55" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -14520,7 +14525,7 @@ xref: delta_composition "H(2) C(3) O(3)" xref: username_of_poster "massy" xref: group_of_poster "" xref: date_time_posted "2007-05-17 14:17:42" -xref: date_time_modified "2017-04-03 10:51:25" +xref: date_time_modified "2024-06-27 10:17:31" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -14537,6 +14542,10 @@ xref: spec_3_hidden "1" xref: spec_3_site "K" xref: spec_3_position "Anywhere" xref: spec_3_classification "Post-translational" +xref: spec_3_neutral_loss_44_mono_mass "43.989829" +xref: spec_3_neutral_loss_44_avge_mass "44.0095" +xref: spec_3_neutral_loss_44_flag "false" +xref: spec_3_neutral_loss_44_composition "C O(2)" is_a: UNIMOD:0 ! unimod root node @@ -16828,7 +16837,7 @@ xref: delta_composition "H(8) C(6) O(4)" xref: username_of_poster "kimzey" xref: group_of_poster "" xref: date_time_posted "2010-01-15 18:19:17" -xref: date_time_modified "2010-01-18 13:20:51" +xref: date_time_modified "2024-08-12 10:04:25" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -17401,7 +17410,7 @@ xref: delta_composition "H(25) C(14) N(3) O(2) S" xref: username_of_poster "jorogers6" xref: group_of_poster "" xref: date_time_posted "2010-04-22 21:57:44" -xref: date_time_modified "2014-11-08 16:06:08" +xref: date_time_modified "2024-08-12 10:07:56" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -17424,7 +17433,7 @@ xref: delta_composition "H(25) C(10) 13C(4) N(2) 15N O(2) S" xref: username_of_poster "jorogers6" xref: group_of_poster "" xref: date_time_posted "2010-04-22 22:05:46" -xref: date_time_modified "2016-09-22 14:38:08" +xref: date_time_modified "2024-08-12 10:07:35" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -17521,7 +17530,7 @@ xref: delta_composition "H(-1) N(-1)" xref: username_of_poster "suckau" xref: group_of_poster "" xref: date_time_posted "2010-06-08 09:42:52" -xref: date_time_modified "2010-06-28 10:47:55" +xref: date_time_modified "2024-08-12 11:27:50" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -18031,7 +18040,7 @@ xref: delta_composition "H(5) C(3) N O(2)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2010-12-21 17:00:41" -xref: date_time_modified "2010-12-21 17:00:41" +xref: date_time_modified "2024-08-12 09:49:53" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -18551,7 +18560,7 @@ xref: delta_composition "H(9) C(4) N" xref: username_of_poster "cbarrero" xref: group_of_poster "" xref: date_time_posted "2011-06-15 12:04:35" -xref: date_time_modified "2015-01-12 16:03:08" +xref: date_time_modified "2024-08-12 10:11:43" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -23568,7 +23577,7 @@ xref: delta_composition "H(7) C(4) N O(2) S" xref: username_of_poster "alejandro" xref: group_of_poster "" xref: date_time_posted "2011-09-15 19:36:44" -xref: date_time_modified "2011-09-23 16:33:31" +xref: date_time_modified "2024-08-12 10:20:05" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -23827,7 +23836,7 @@ xref: delta_composition "H(6) C(4) O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2011-11-21 12:06:20" -xref: date_time_modified "2011-11-21 12:06:20" +xref: date_time_modified "2024-08-12 10:01:08" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24554,7 +24563,7 @@ xref: delta_composition "H(15) C(7) 13C 15N 18O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2012-02-15 12:05:08" -xref: date_time_modified "2012-02-15 12:05:08" +xref: date_time_modified "2024-08-12 10:00:50" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24588,7 +24597,7 @@ xref: delta_composition "H(13) 2H(2) C(8) N 18O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2012-02-15 12:05:48" -xref: date_time_modified "2016-09-22 15:14:06" +xref: date_time_modified "2024-08-12 10:00:31" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24621,7 +24630,7 @@ xref: delta_composition "H(13) 2H(2) C(7) 13C 15N O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2012-02-15 12:06:10" -xref: date_time_modified "2012-02-15 12:06:10" +xref: date_time_modified "2024-08-12 10:00:14" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24654,7 +24663,7 @@ xref: delta_composition "H(11) 2H(4) C(8) N O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2012-02-15 12:06:30" -xref: date_time_modified "2012-02-15 12:06:30" +xref: date_time_modified "2024-08-12 09:59:49" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24835,7 +24844,7 @@ id: UNIMOD:1341 name: iodoTMT def: "Native iodoacetyl Tandem Mass Tag®." [URL:http\://www.lifetechnologies.com/order/catalog/product/90100, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=1341] comment: This modification describes the native iodoTMT Reagent without isotopic label. Upon CID, this reagent releases a reporter ion of 126.127725(monoisotopic mass). -synonym: "iodoTMTzero iodoTMT0 Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc." RELATED [] +synonym: "Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc. iodoTMTzero iodoTMT0" RELATED [] xref: record_id "1341" xref: delta_mono_mass "324.216141" xref: delta_avge_mass "324.4185" @@ -24843,7 +24852,7 @@ xref: delta_composition "H(28) C(16) N(4) O(3)" xref: username_of_poster "rbomgard" xref: group_of_poster "" xref: date_time_posted "2012-07-06 17:37:43" -xref: date_time_modified "2015-04-20 16:12:53" +xref: date_time_modified "2024-08-12 10:07:13" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -24878,7 +24887,7 @@ id: UNIMOD:1342 name: iodoTMT6plex def: "Sixplex iodoacetyl Tandem Mass Tag®." [URL:http\://www.lifetechnologies.com/order/catalog/product/90102, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=1342] comment: This modification describes the native iodoTMT Reagent without isotopic label. Upon CID, this reagent releases a reporter ions of 126.127725, 127.124760, 128.134433, 129.131468, 130.141141, and 131.138176 (monoisotopic mass). -synonym: "iodoTMTsixplex iodoTMT6 Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc." RELATED [] +synonym: "Tandem Mass Tag® and TMT® are registered Trademarks of Proteome Sciences plc. iodoTMTsixplex iodoTMT6" RELATED [] xref: record_id "1342" xref: delta_mono_mass "329.226595" xref: delta_avge_mass "329.3825" @@ -24886,7 +24895,7 @@ xref: delta_composition "H(28) C(12) 13C(4) N(3) 15N O(3)" xref: username_of_poster "rbomgard" xref: group_of_poster "" xref: date_time_posted "2012-07-06 17:43:59" -xref: date_time_modified "2015-04-20 16:13:35" +xref: date_time_modified "2024-08-12 10:06:50" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -25076,7 +25085,7 @@ xref: delta_composition "H(9) C(5) O(7) P" xref: username_of_poster "BThomas" xref: group_of_poster "" xref: date_time_posted "2012-09-19 14:16:08" -xref: date_time_modified "2015-04-29 11:15:49" +xref: date_time_modified "2024-08-12 09:59:28" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -25130,7 +25139,7 @@ xref: delta_composition "H(4) C(4) O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2012-12-24 15:50:10" -xref: date_time_modified "2017-10-09 15:45:52" +xref: date_time_modified "2024-08-12 09:59:07" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -26501,7 +26510,7 @@ xref: delta_composition "H(23) C(10) N(3)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2015-01-12 16:07:00" -xref: date_time_modified "2015-01-12 16:07:00" +xref: date_time_modified "2024-08-12 10:11:23" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -26522,7 +26531,7 @@ xref: delta_composition "H(16) C(7) N(2)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2015-01-12 16:08:04" -xref: date_time_modified "2015-01-12 16:08:04" +xref: date_time_modified "2024-08-12 10:11:10" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -40533,7 +40542,7 @@ is_a: UNIMOD:0 ! unimod root node id: UNIMOD:1831 name: Tris def: "Tris adduct causes 104 Da addition at asparagine-succinimide intermediate." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=1831] -synonym: "tris adduct at asparagine tris adduct at IgG causes 104 Da addition" RELATED [] +synonym: "tris adduct at IgG causes 104 Da addition tris adduct at asparagine" RELATED [] xref: record_id "1831" xref: delta_mono_mass "104.071154" xref: delta_avge_mass "104.1277" @@ -40541,7 +40550,7 @@ xref: delta_composition "H(10) C(4) N O(2)" xref: username_of_poster "pradeepnpraveen" xref: group_of_poster "" xref: date_time_posted "2016-08-04 12:54:25" -xref: date_time_modified "2016-09-23 13:48:56" +xref: date_time_modified "2024-08-12 09:58:49" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -40719,7 +40728,7 @@ xref: delta_composition "H(30) C(25) N(2) O(6)" xref: username_of_poster "shartson" xref: group_of_poster "" xref: date_time_posted "2016-08-26 19:59:17" -xref: date_time_modified "2017-01-31 10:02:08" +xref: date_time_modified "2024-08-12 10:21:44" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -40933,16 +40942,16 @@ xref: delta_composition "H(-3) Fe" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-06-15 12:58:58" -xref: date_time_modified "2017-06-15 12:58:58" +xref: date_time_modified "2024-08-12 09:58:26" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" -xref: spec_1_site "D" +xref: spec_1_site "E" xref: spec_1_position "Anywhere" xref: spec_1_classification "Artefact" xref: spec_1_group "1" xref: spec_1_hidden "1" -xref: spec_1_site "E" +xref: spec_1_site "D" xref: spec_1_position "Anywhere" xref: spec_1_classification "Artefact" xref: spec_2_group "2" @@ -40964,7 +40973,7 @@ xref: delta_composition "H(8) C(4) O(2) S(2)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-06-15 14:09:46" -xref: date_time_modified "2017-06-15 14:12:47" +xref: date_time_modified "2024-08-12 09:58:02" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41251,7 +41260,7 @@ xref: delta_composition "H(5) C(5) N O(2)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-18 09:34:59" -xref: date_time_modified "2024-01-26 11:13:51" +xref: date_time_modified "2024-08-12 10:24:12" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41265,12 +41274,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -41292,7 +41301,7 @@ xref: delta_composition "H(7) C(4) N O" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-18 09:36:27" -xref: date_time_modified "2024-01-26 11:12:21" +xref: date_time_modified "2024-08-12 10:23:55" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41306,12 +41315,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -41333,7 +41342,7 @@ xref: delta_composition "H(15) C(9) N(3) O(3)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-18 09:38:52" -xref: date_time_modified "2024-01-26 11:16:24" +xref: date_time_modified "2024-08-12 10:23:37" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41347,12 +41356,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -41374,7 +41383,7 @@ xref: delta_composition "H(14) C(9) N(2) O(4)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-18 09:43:05" -xref: date_time_modified "2024-01-26 11:17:27" +xref: date_time_modified "2024-08-12 10:23:14" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41388,12 +41397,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -41415,7 +41424,7 @@ xref: delta_composition "H(23) C(13) N(3) O(6)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-18 09:44:40" -xref: date_time_modified "2024-01-26 11:18:42" +xref: date_time_modified "2024-08-12 10:22:49" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41429,12 +41438,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -41535,7 +41544,7 @@ xref: delta_composition "H(12) C(9) N(2) O(3)" xref: username_of_poster "unimod" xref: group_of_poster "" xref: date_time_posted "2017-08-31 14:57:02" -xref: date_time_modified "2024-01-26 11:15:23" +xref: date_time_modified "2024-08-12 10:22:34" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -41549,12 +41558,12 @@ xref: spec_2_position "Protein N-term" xref: spec_2_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "S" +xref: spec_3_site "T" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" xref: spec_3_hidden "1" -xref: spec_3_site "T" +xref: spec_3_site "S" xref: spec_3_position "Anywhere" xref: spec_3_classification "Chemical derivative" xref: spec_3_group "3" @@ -42043,7 +42052,7 @@ xref: delta_composition "H(10) C(17) O(6)" xref: username_of_poster "shenmic" xref: group_of_poster "" xref: date_time_posted "2017-10-17 14:58:16" -xref: date_time_modified "2017-11-02 17:07:54" +xref: date_time_modified "2024-08-12 09:57:33" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -45466,8 +45475,8 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:2067 -name: Mono_Nγ-propargyl-L-Gln_desthiobiotin -def: "Monomodification of Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2067] +name: Mono_Ngamma-propargyl-L-Gln_desthiobiotin +def: "Monomodification of Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2067] comment: - desthiobiotin-azide to enrich L-Gln-propargyl modified peptides. synonym: "Enrichment of modified peptides using desthiobiotin-tag on streptavidin beads" RELATED [] xref: record_id "2067" @@ -45477,7 +45486,7 @@ xref: delta_composition "H(44) C(26) N(8) O(8)" xref: username_of_poster "KielkowskiLab" xref: group_of_poster "" xref: date_time_posted "2022-08-05 13:31:40" -xref: date_time_modified "2023-02-01 15:18:52" +xref: date_time_modified "2024-08-12 11:07:02" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -45489,8 +45498,8 @@ is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:2068 -name: Di_L-Glu_Nγ-propargyl-L-Gln_desthiobiotin -def: "Dimodification of L-Glu and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2068] +name: Di_L-Glu_Ngamma-propargyl-L-Gln_desthiobiotin +def: "Dimodification of L-Glu and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2068] comment: - desthiobiotin-azide to enrich L-Gln-propargyl modified peptides. xref: record_id "2068" xref: delta_mono_mass "709.375889" @@ -45499,17 +45508,13 @@ xref: delta_composition "H(51) C(31) N(9) O(10)" xref: username_of_poster "KielkowskiLab" xref: group_of_poster "" xref: date_time_posted "2022-08-09 13:38:45" -xref: date_time_modified "2022-10-20 14:03:23" +xref: date_time_modified "2024-08-12 11:06:43" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" xref: spec_1_site "D" xref: spec_1_position "Anywhere" xref: spec_1_classification "Chemical derivative" -xref: spec_1_neutral_loss_470_mono_mass "469.301268" -xref: spec_1_neutral_loss_470_avge_mass "469.5783" -xref: spec_1_neutral_loss_470_flag "false" -xref: spec_1_neutral_loss_470_composition "H(39) C(21) N(7) O(5)" xref: spec_1_neutral_loss_197_mono_mass "196.121178" xref: spec_1_neutral_loss_197_avge_mass "196.2462" xref: spec_1_neutral_loss_197_flag "false" @@ -45518,11 +45523,19 @@ xref: spec_1_neutral_loss_728_mono_mass "727.386454" xref: spec_1_neutral_loss_728_avge_mass "727.8062" xref: spec_1_neutral_loss_728_flag "false" xref: spec_1_neutral_loss_728_composition "H(53) C(31) N(9) O(11)" +xref: spec_1_neutral_loss_470_mono_mass "469.301268" +xref: spec_1_neutral_loss_470_avge_mass "469.5783" +xref: spec_1_neutral_loss_470_flag "false" +xref: spec_1_neutral_loss_470_composition "H(39) C(21) N(7) O(5)" xref: spec_2_group "2" xref: spec_2_hidden "1" xref: spec_2_site "E" xref: spec_2_position "Anywhere" xref: spec_2_classification "Chemical derivative" +xref: spec_2_neutral_loss_197_mono_mass "196.121178" +xref: spec_2_neutral_loss_197_avge_mass "196.2462" +xref: spec_2_neutral_loss_197_flag "false" +xref: spec_2_neutral_loss_197_composition "H(16) C(10) N(2) O(2)" xref: spec_2_neutral_loss_470_mono_mass "469.301268" xref: spec_2_neutral_loss_470_avge_mass "469.5783" xref: spec_2_neutral_loss_470_flag "false" @@ -45531,17 +45544,13 @@ xref: spec_2_neutral_loss_728_mono_mass "727.386454" xref: spec_2_neutral_loss_728_avge_mass "727.8062" xref: spec_2_neutral_loss_728_flag "false" xref: spec_2_neutral_loss_728_composition "H(53) C(31) N(9) O(11)" -xref: spec_2_neutral_loss_197_mono_mass "196.121178" -xref: spec_2_neutral_loss_197_avge_mass "196.2462" -xref: spec_2_neutral_loss_197_flag "false" -xref: spec_2_neutral_loss_197_composition "H(16) C(10) N(2) O(2)" is_a: UNIMOD:0 ! unimod root node [Term] id: UNIMOD:2069 -name: Di_L-Gln_Nγ-propargyl-L-Gln_desthiobiotin -def: "Dimodification of L-Gln and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2069] +name: Di_L-Gln_Ngamma-propargyl-L-Gln_desthiobiotin +def: "Dimodification of L-Gln and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2069] comment: - desthiobiotin-azide to enrich L-Gln-propargyl modified peptides. xref: record_id "2069" xref: delta_mono_mass "708.391873" @@ -45550,13 +45559,17 @@ xref: delta_composition "H(52) C(31) N(10) O(9)" xref: username_of_poster "KielkowskiLab" xref: group_of_poster "" xref: date_time_posted "2022-08-09 13:45:33" -xref: date_time_modified "2022-10-20 14:03:49" +xref: date_time_modified "2024-08-12 11:06:19" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" xref: spec_1_site "D" xref: spec_1_position "Anywhere" xref: spec_1_classification "Chemical derivative" +xref: spec_1_neutral_loss_197_mono_mass "196.121178" +xref: spec_1_neutral_loss_197_avge_mass "196.2462" +xref: spec_1_neutral_loss_197_flag "false" +xref: spec_1_neutral_loss_197_composition "H(16) C(10) N(2) O(2)" xref: spec_1_neutral_loss_727_mono_mass "726.402438" xref: spec_1_neutral_loss_727_avge_mass "726.8215" xref: spec_1_neutral_loss_727_flag "false" @@ -45565,10 +45578,6 @@ xref: spec_1_neutral_loss_470_mono_mass "469.301268" xref: spec_1_neutral_loss_470_avge_mass "469.5783" xref: spec_1_neutral_loss_470_flag "false" xref: spec_1_neutral_loss_470_composition "H(39) C(21) N(7) O(5)" -xref: spec_1_neutral_loss_197_mono_mass "196.121178" -xref: spec_1_neutral_loss_197_avge_mass "196.2462" -xref: spec_1_neutral_loss_197_flag "false" -xref: spec_1_neutral_loss_197_composition "H(16) C(10) N(2) O(2)" xref: spec_2_group "2" xref: spec_2_hidden "1" xref: spec_2_site "E" @@ -45726,7 +45735,7 @@ xref: delta_composition "H C(6) N(3) O(3)" xref: username_of_poster "thibautvignane" xref: group_of_poster "" xref: date_time_posted "2023-03-30 16:05:51" -xref: date_time_modified "2023-10-05 14:37:58" +xref: date_time_modified "2024-08-12 10:35:44" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -45750,7 +45759,7 @@ is_a: UNIMOD:0 ! unimod root node id: UNIMOD:2080 name: DCP def: "Dimedone-Based Chemical Probes." [PMID:20513473, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2080] -synonym: "Use for enrichment of cysteine oxidation Cleaved Cysteine Sulfenic Acid Probe (DCP-Bio1)" RELATED [] +synonym: "Cleaved Cysteine Sulfenic Acid Probe (DCP-Bio1) Use for enrichment of cysteine oxidation" RELATED [] xref: record_id "2080" xref: delta_mono_mass "168.078644" xref: delta_avge_mass "168.1898" @@ -45758,7 +45767,7 @@ xref: delta_composition "H(12) C(9) O(3)" xref: username_of_poster "thibautvignane" xref: group_of_poster "" xref: date_time_posted "2023-04-19 18:49:30" -xref: date_time_modified "2023-10-05 14:37:23" +xref: date_time_modified "2024-08-12 10:35:12" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -45885,7 +45894,7 @@ xref: delta_composition "H(11) C(6) N O" xref: username_of_poster "dzolg" xref: group_of_poster "" xref: date_time_posted "2023-12-04 11:10:14" -xref: date_time_modified "2024-02-29 10:48:20" +xref: date_time_modified "2024-07-08 16:54:51" xref: approved "0" xref: spec_1_group "1" xref: spec_1_hidden "1" @@ -45916,3 +45925,407 @@ xref: spec_1_classification "Isotopic label" is_a: UNIMOD:0 ! unimod root node +[Term] +id: UNIMOD:2106 +name: DPIA +def: "Desthiobiotinylation of cysteine with DPIA (Desthiobiotin polyethyleneoxide iodoacetamide) probe." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2106] +xref: record_id "2106" +xref: delta_mono_mass "455.274384" +xref: delta_avge_mass "455.5484" +xref: delta_composition "H(37) C(21) N(5) O(6)" +xref: username_of_poster "bdwyer" +xref: group_of_poster "" +xref: date_time_posted "2024-04-22 22:51:46" +xref: date_time_modified "2024-04-22 22:51:46" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "C" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Chemical derivative" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2107 +name: Acetoacetyl +def: "Acetoacetylation." [URL:https\://www.genome.jp/entry/C00332, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2107] +xref: record_id "2107" +xref: delta_mono_mass "84.021129" +xref: delta_avge_mass "84.0734" +xref: delta_composition "H(4) C(4) O(2)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 12:17:22" +xref: date_time_modified "2024-07-05 12:18:20" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2108 +name: Isovaleryl +def: "Isovalerylation." [URL:https\://www.genome.jp/entry/C02939, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2108] +xref: record_id "2108" +xref: delta_mono_mass "84.057515" +xref: delta_avge_mass "84.1164" +xref: delta_composition "H(8) C(5) O" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 12:24:23" +xref: date_time_modified "2024-06-28 10:55:54" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2109 +name: 2-methylbutyryl +def: "2-methylbutyrylation." [URL:https\://www.kegg.jp/entry/C01033, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2109] +xref: record_id "2109" +xref: delta_mono_mass "84.057515" +xref: delta_avge_mass "84.1164" +xref: delta_composition "H(8) C(5) O" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 12:30:37" +xref: date_time_modified "2024-06-28 10:57:45" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2110 +name: Tiglyl +def: "Tiglylation." [URL:https\://www.genome.jp/entry/C03345, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2110] +xref: record_id "2110" +xref: delta_mono_mass "82.041865" +xref: delta_avge_mass "82.1005" +xref: delta_composition "H(6) C(5) O" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 12:33:24" +xref: date_time_modified "2024-07-05 12:15:40" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2111 +name: 3-methylglutaryl +def: "3-methylglutarylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2111] +xref: record_id "2111" +xref: delta_mono_mass "128.047344" +xref: delta_avge_mass "128.1259" +xref: delta_composition "H(8) C(6) O(3)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 14:19:16" +xref: date_time_modified "2024-06-22 14:19:16" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2112 +name: 3-methylglutaconyl +def: "3-methylglutaconylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2112] +xref: record_id "2112" +xref: delta_mono_mass "126.031694" +xref: delta_avge_mass "126.11" +xref: delta_composition "H(6) C(6) O(3)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 14:21:47" +xref: date_time_modified "2024-06-22 14:21:47" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2113 +name: 3-hydroxy-3-methylglutaryl +def: "3-hydroxy-3-methylglutarylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2113] +xref: record_id "2113" +xref: delta_mono_mass "144.042259" +xref: delta_avge_mass "144.1253" +xref: delta_composition "H(8) C(6) O(4)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-22 14:24:06" +xref: date_time_modified "2024-06-22 14:24:06" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2114 +name: Lactylation +def: "Lactylation(Lac)." [PMID:31645732, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2114] +xref: record_id "2114" +xref: delta_mono_mass "72.021129" +xref: delta_avge_mass "72.0627" +xref: delta_composition "H(4) C(3) O(2)" +xref: username_of_poster "cpu1107" +xref: group_of_poster "" +xref: date_time_posted "2024-06-24 10:56:15" +xref: date_time_modified "2024-08-09 09:54:27" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2115 +name: Pyruvoyl +def: "Pyruvoylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2115] +xref: record_id "2115" +xref: delta_mono_mass "70.005479" +xref: delta_avge_mass "70.0468" +xref: delta_composition "H(2) C(3) O(2)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-24 18:33:34" +xref: date_time_modified "2024-08-09 09:54:42" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2116 +name: Glyoxylyl +def: "Glyoxylylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2116] +xref: record_id "2116" +xref: delta_mono_mass "55.989829" +xref: delta_avge_mass "56.0202" +xref: delta_composition "C(2) O(2)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-24 19:20:20" +xref: date_time_modified "2024-08-09 09:54:55" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2117 +name: Itaconatyl +def: "Itaconatylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2117] +xref: record_id "2117" +xref: delta_mono_mass "130.026609" +xref: delta_avge_mass "130.0987" +xref: delta_composition "H(6) C(5) O(4)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-24 20:02:30" +xref: date_time_modified "2024-08-09 09:55:04" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "C" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2118 +name: Itaconyl +def: "Itaconylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2118] +xref: record_id "2118" +xref: delta_mono_mass "112.016044" +xref: delta_avge_mass "112.0835" +xref: delta_composition "H(4) C(5) O(3)" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-26 14:01:07" +xref: date_time_modified "2024-08-09 09:55:19" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2119 +name: ValGly +def: "UFMylation residue." [PMID:8383789, PMID:33066455, PMID:http://www.ncbi.nlm.nih.gov/pubmed/35756382, PMID:35756382, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2119] +comment: The valine glycine residues left on ufmylated lysine after tryptic digestion. +synonym: "UFMylation leaving VG tag valineglycine" RELATED [] +xref: record_id "2119" +xref: delta_mono_mass "156.089878" +xref: delta_avge_mass "156.1824" +xref: delta_composition "H(12) C(7) N(2) O(2)" +xref: username_of_poster "pscaturro" +xref: group_of_poster "" +xref: date_time_posted "2024-06-26 14:09:36" +xref: date_time_modified "2024-06-26 14:09:36" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2120 +name: Pentanoyl +def: "Pentanoylation." [URL:https\://www.genome.jp/entry/C00888, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2120] +synonym: "Valeryl" RELATED [] +xref: record_id "2120" +xref: delta_mono_mass "84.057515" +xref: delta_avge_mass "84.1164" +xref: delta_composition "H(8) C(5) O" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-26 14:12:23" +xref: date_time_modified "2024-06-28 10:53:01" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2121 +name: Hexanoyl +def: "Hexanoylation." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2121] +xref: record_id "2121" +xref: delta_mono_mass "98.073165" +xref: delta_avge_mass "98.143" +xref: delta_composition "H(10) C(6) O" +xref: username_of_poster "JakobB" +xref: group_of_poster "" +xref: date_time_posted "2024-06-26 14:24:17" +xref: date_time_modified "2024-06-26 14:24:17" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Post-translational" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2122 +name: Label:13C(6)15N(2)+TMT6plex +def: "Sixplex Tandem Mass Tag 13C(6) 15N(2) Silac label." [PMID:34847359, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2122] +comment: Tandem Mass Tag and TMT are registered Trademarks of Proteome Sciences plc. +xref: record_id "2122" +xref: delta_mono_mass "237.177131" +xref: delta_avge_mass "237.2062" +xref: delta_composition "H(20) C(2) 13C(10) N(-1) 15N(3) O(2)" +xref: username_of_poster "dzolg" +xref: group_of_poster "" +xref: date_time_posted "2024-07-01 12:49:15" +xref: date_time_modified "2024-08-12 11:33:03" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Multiple" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2123 +name: Label:13C(6)15N(2)+TMTpro +def: "TMTpro Tandem Mass Tag 13C(6) 15N(2) Silac label." [PMID:34847359, UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2123] +comment: Tandem Mass Tag and TMT are registered Trademarks of Proteome Sciences plc. +xref: record_id "2123" +xref: delta_mono_mass "312.221344" +xref: delta_avge_mass "312.2554" +xref: delta_composition "H(25) C(2) 13C(13) N(-1) 15N(4) O(3)" +xref: username_of_poster "dzolg" +xref: group_of_poster "" +xref: date_time_posted "2024-07-01 12:51:56" +xref: date_time_modified "2024-08-12 11:33:20" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "K" +xref: spec_1_position "Anywhere" +xref: spec_1_classification "Multiple" +is_a: UNIMOD:0 ! unimod root node + + +[Term] +id: UNIMOD:2126 +name: 2PCA-triazole-ethanethiol +def: "Cleaved 2PCA clicked to biotin-SS-azide." [UNIMODURL:http\://www.unimod.org/modifications_view.php?editid1=2126] +xref: record_id "2126" +xref: delta_mono_mass "216.046967" +xref: delta_avge_mass "216.2623" +xref: delta_composition "H(8) C(10) N(4) S" +xref: username_of_poster "pscaturro" +xref: group_of_poster "" +xref: date_time_posted "2024-07-08 10:09:29" +xref: date_time_modified "2024-08-09 09:56:09" +xref: approved "0" +xref: spec_1_group "1" +xref: spec_1_hidden "1" +xref: spec_1_site "N-term" +xref: spec_1_position "Any N-term" +xref: spec_1_classification "Other" +is_a: UNIMOD:0 ! unimod root node + + diff --git a/pwiz/data/msdata/ReaderTest.cpp b/pwiz/data/msdata/ReaderTest.cpp index e0fdcc7316..e15fba145b 100755 --- a/pwiz/data/msdata/ReaderTest.cpp +++ b/pwiz/data/msdata/ReaderTest.cpp @@ -263,9 +263,7 @@ void testIdentifyFileFormat() set readerTypeSet(readerTypes.begin(), readerTypes.end()); set expectedTypeSet{ "mzML", "mzMLb", "mzXML", "MS1", "MS2", "Mascot Generic", "Bruker Data Exchange", "MZ5", "Sciex WIFF", "Sciex WIFF2", "AB/Sciex T2D", "Agilent MassHunter", "Bruker FID", "Bruker YEP", "Bruker BAF", "Bruker U2", "Bruker TDF", "Bruker TSF", -#if defined(PWIZ_READER_MOBILION) "Mobilion MBI", -#endif "Shimadzu LCD", "Thermo RAW", "UIMF", "Waters RAW", "Waters UNIFI" }; auto expectedButNotFound = expectedTypeSet - readerTypeSet; auto foundButNotExpected = readerTypeSet - expectedTypeSet; @@ -279,7 +277,7 @@ void testIdentifyFileFormat() auto readerTypes = readerList.getCvTypes(); set readerCvTypeSet(readerTypes.begin(), readerTypes.end()); set expectedCvTypeSet{ MS_mzML_format, MS_ISB_mzXML_format, MS_MS1_format, MS_MS2_format, MS_Mascot_MGF_format, MS_Bruker_XML_format, MS_mz5_format, - MS_mzMLb_format, MS_ABI_WIFF_format, MS_SCIEX_TOF_TOF_T2D_format, MS_Agilent_MassHunter_format, + MS_mzMLb_format, MS_ABI_WIFF_format, MS_SCIEX_TOF_TOF_T2D_format, MS_Agilent_MassHunter_format, MS_Mobilion_MBI_format, MS_Bruker_FID_format, MS_Bruker_Agilent_YEP_format, MS_Bruker_BAF_format, MS_Bruker_U2_format, MS_Bruker_TDF_format, MS_Bruker_TSF_format, MS_mass_spectrometer_file_format, MS_Thermo_RAW_format, MS_UIMF_format, MS_Waters_raw_format }; auto expectedButNotFound = expectedCvTypeSet - readerCvTypeSet; @@ -297,10 +295,8 @@ void testIdentifyFileFormat() unit_assert_operator_equal(2, extByType["Bruker YEP"].size()); unit_assert_operator_equal(".d", extByType["Bruker YEP"][0]); unit_assert_operator_equal(".yep", extByType["Bruker YEP"][1]); -#if defined(PWIZ_READER_MOBILION) unit_assert_operator_equal(1, extByType["Mobilion MBI"].size()); unit_assert_operator_equal(".mbi", extByType["Mobilion MBI"][0]); -#endif } diff --git a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion.cpp b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion.cpp index 99ce9f98b4..24e81d0b91 100644 --- a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion.cpp +++ b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion.cpp @@ -82,7 +82,7 @@ void fillInMetadata(const string& rawpath, MBIFile* rawdata, MSData& msd) bool hasMS1 = false, hasMS2 = false; for (size_t i = 1; i <= rawdata->NumFrames() && (!hasMS1 || !hasMS2); ++i) - if (rawdata->GetFrame(i)->isFragmentationData()) + if (rawdata->GetFrame(i)->GetCE(0) > 0) hasMS2 = true; else hasMS1 = true; @@ -100,8 +100,8 @@ void fillInMetadata(const string& rawpath, MBIFile* rawdata, MSData& msd) sourceFile->id = BFS_STRING(sourcePath.leaf()); sourceFile->name = BFS_STRING(sourcePath.leaf()); sourceFile->location = "file:///" + BFS_GENERIC_STRING(BFS_COMPLETE(sourcePath.branch_path())); - sourceFile->set(MS_Bruker_TDF_nativeID_format); - sourceFile->set(MS_file_format); + sourceFile->set(MS_Mobilion_MBI_nativeID_format); + sourceFile->set(MS_Mobilion_MBI_format); msd.fileDescription.sourceFilePtrs.push_back(sourceFile); msd.id = bfs::basename(sourcePath); diff --git a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02-combineIMS.mzML b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02-combineIMS.mzML index 9d4fac16ee..a7dc5bfc83 100644 --- a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02-combineIMS.mzML +++ b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02-combineIMS.mzML @@ -1,7 +1,7 @@ - + @@ -12,8 +12,8 @@ - - + + @@ -22,7 +22,7 @@ - + diff --git a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02.mzML b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02.mzML index be4630a9cd..7ab6dd9f71 100644 --- a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02.mzML +++ b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/2024-02-16-16.02.20-CCS Calibration_02.mzML @@ -1,7 +1,7 @@ - + @@ -12,8 +12,8 @@ - - + + @@ -22,7 +22,7 @@ - + diff --git a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5-combineIMS.mzML b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5-combineIMS.mzML index 2daa7eebca..5cca1a6d09 100644 --- a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5-combineIMS.mzML +++ b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5-combineIMS.mzML @@ -1,7 +1,7 @@ - + @@ -11,9 +11,9 @@ - - - + + + @@ -22,7 +22,7 @@ - + diff --git a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5.mzML b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5.mzML index 09d9b9122f..e492f917ba 100644 --- a/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5.mzML +++ b/pwiz/data/vendor_readers/Mobilion/Reader_Mobilion_Test.data/ExampleTuneMix_binned5.mzML @@ -1,7 +1,7 @@ - + @@ -11,9 +11,9 @@ - - - + + + @@ -22,7 +22,7 @@ - + diff --git a/pwiz/utility/bindings/CLI/common/cv.hpp b/pwiz/utility/bindings/CLI/common/cv.hpp index 8b1da3c8d6..fa791d9a4b 100644 --- a/pwiz/utility/bindings/CLI/common/cv.hpp +++ b/pwiz/utility/bindings/CLI/common/cv.hpp @@ -38,8 +38,8 @@ // ["psi-ms.obo"] // format-version: 1.2 -// data-version: 4.1.163 -// date: 19:07:2024 07:15 +// data-version: 4.1.182 +// date: 11:10:2024 07:15 // saved-by: Joshua Klein // auto-generated-by: OBO-Edit 2.3.1 // default-namespace: MS @@ -59,7 +59,7 @@ // remark: creator: Gerhard Mayer rub.de> // remark: creator: Joshua Klein bu.edu> // remark: creator: Chris Bielow fu-berlin.de> -// remark: creator: Wout Bittremieux health.ucsd.edu> +// remark: creator: Wout Bittremieux uantwerpen.be> // remark: creator: Nils Hoffmann < nils.hoffmann <-at-> cebitec.uni-bielefeld.de> // remark: creator: Julian Uszkoreit ruhr-uni-bochum.de> // remark: creator: Mathias Walzer ebi.ac.uk> @@ -73,7 +73,7 @@ // // ["unimod.obo"] // format-version: 1.4 -// date: 29:02:2024 10:49 +// date: 12:08:2024 11:33 // // ["unit.obo"] // format-version: 1.2 @@ -3892,8 +3892,11 @@ public enum class CVID /// single protein identification statistic: Results specific for one protein as part of a protein ambiguity group (a result not valid for all the other proteins in the protein ambiguity group). MS_single_protein_identification_statistic = 1001116, + /// theoretical neutral mass: The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier. + MS_theoretical_neutral_mass = 1001117, + /// theoretical mass: The theoretical neutral mass of the molecule (e.g. the peptide sequence and its modifications) not including its charge carrier. - MS_theoretical_mass = 1001117, + MS_theoretical_mass = MS_theoretical_neutral_mass, /// param: b ion: Parameter information, type of product: b ion with charge on the N-terminal side. MS_param__b_ion = 1001118, @@ -4084,6 +4087,12 @@ public enum class CVID /// search statistics: The details of the actual run of the search. MS_search_statistics = 1001184, + /// Mobilion MBI format: Mobilion MBI file format. + MS_Mobilion_MBI_format = 1001185, + + /// Mobilion MBI nativeID format: Native format defined by frame=xsd:nonNegativeInteger scan=xsd:nonNegativeInteger. + MS_Mobilion_MBI_nativeID_format = 1001186, + /// modification specificity peptide N-term: As parameter for search engine: apply the modification only at the N-terminus of a peptide. MS_modification_specificity_peptide_N_term = 1001189, @@ -7564,8 +7573,11 @@ public enum class CVID /// second-pass peptide identification: A putative identified peptide found in a second-pass search of protein sequences selected from a first-pass search. MS_second_pass_peptide_identification = 1002341, + /// mzmine: A framework for differential analysis of mass spectrometry data. + MS_mzmine = 1002342, + /// MZmine: A framework for differential analysis of mass spectrometry data. - MS_MZmine = 1002342, + MS_MZmine = MS_mzmine, /// ion stability type: Stability type of the ion. MS_ion_stability_type_OBSOLETE = 1002343, @@ -10849,6 +10861,48 @@ public enum class CVID /// electron beam energy: The kinetic energy of the electron beam used in dissociation methods induced by a free electron beam, such as electron-capture dissociation (ECD), electron-detachment dissociation (EDD), and electron-activated dissociation (EAD). MS_electron_beam_energy = 1003410, + /// Orbitrap IQ-X: Thermo Scientific Orbitrap IQ-X mass spectrometer with Tribrid architecture consisting of quadrupole mass filter, linear ion trap and Orbitrap mass analyzers. + MS_Orbitrap_IQ_X = 1003411, + + /// timsTOF Ultra 2: Bruker Daltonics timsTOF Ultra 2. + MS_timsTOF_Ultra_2 = 1003412, + + /// Kojak: Kojak open-source crosslinked peptide sequence search engine developed at the Institute for Systems Biology. + MS_Kojak = 1003413, + + /// Kojak:score: The Kojak score for an individual peptide sequence, similar to Comet:xcorr. + MS_Kojak_score = 1003414, + + /// Kojak:expectation value: The Kojak expectation value for an individual peptide sequence. + MS_Kojak_expectation_value = 1003415, + + /// Kojak:matched ions: The number of matched ions for an individual peptide sequence in a Kojak result. + MS_Kojak_matched_ions = 1003416, + + /// Kojak:consecutive matched ions: The highest run of consecutive matched ions for an individual peptide sequence in a Kojak result. + MS_Kojak_consecutive_matched_ions = 1003417, + + /// Kojak:delta score: The difference between the top Kojak score and the next best Kojak score for a PSM. + MS_Kojak_delta_score = 1003418, + + /// Kojak:rank: The rank of an individual peptide from the first pass of the Kojak scoring algorithm. Applies only to sequences in a crosslinked result. + MS_Kojak_rank = 1003419, + + /// Kojak:score xlink: The Kojak score for a crosslinked pair of peptide sequences, similar to Comet:xcorr. + MS_Kojak_score_xlink = 1003420, + + /// Kojak:expectation value xlink: The Kojak expectation value for a crosslinked pair of peptide sequences. + MS_Kojak_expectation_value_xlink = 1003421, + + /// Kojak:matched ions xlink: The number of matched ions for a crosslinked pair of peptide sequences in a Kojak result. + MS_Kojak_matched_ions_xlink = 1003422, + + /// Orbitrap Exploris GC 240: Orbitrap Exploris GC 240 Mass Spectrometer. + MS_Orbitrap_Exploris_GC_240 = 1003423, + + /// selected fragment theoretical m/z observed intensity spectrum: Spectrum for which the peaks are limited to a subset of known product ions that are important for subsequent identification, whose m/z values are corrected to theoretical values, and intensity values are experimentally derived. + MS_selected_fragment_theoretical_m_z_observed_intensity_spectrum = 1003424, + /// Number of Occurrences: The number of times something happened. NCIT_Number_of_Occurrences = 103150827, @@ -10924,6 +10978,30 @@ public enum class CVID /// environment metric: QC metric related to measurements of the ambient environment, such as the laboratory. MS_environment_metric = 4000024, + /// precursor ion current chromatogram: Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time. + MS_precursor_ion_current_chromatogram = 4000025, + + /// precursor ion chromatogram: Representation of the ion current assigned to detected precursors in the series of all MS1 spectra versus time. + MS_precursor_ion_chromatogram = MS_precursor_ion_current_chromatogram, + + /// fragment ppm deviation median: The median of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied. + MS_fragment_ppm_deviation_median = 4000026, + + /// fragment ppm deviation mean: The mean of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied + MS_fragment_ppm_deviation_mean = 4000027, + + /// fragment ppm deviation sigma: The standard deviation of the distribution of observed fragment mass accuracies (MS:4000072) [in ppm] of identified MS2 spectra after user-defined acceptance criteria (FDR) are applied + MS_fragment_ppm_deviation_sigma = 4000028, + + /// area under TIC in MS1: The area under the total ion current chromatogram (MS:1000235) of all MS1 spectra. + MS_area_under_TIC_in_MS1 = 4000029, + + /// area under TIC in MS2: The area under the total ion current chromatogram (MS:1000235) of all MS2 spectra. + MS_area_under_TIC_in_MS2 = 4000030, + + /// peak area of MS1 vs MS2 signal ratio: The ratio of the area under TIC of MS1 (MS:4000029) divided by the area under the TIC of MS2 (MS:4000030). + MS_peak_area_of_MS1_vs_MS2_signal_ratio = 4000031, + /// XIC50 fraction: The number of XIC that account for the top half of all XIC-FWHM divided by the number of all XIC. MS_XIC50_fraction = 4000050, @@ -15883,14 +15961,14 @@ public enum class CVID /// DBIA: Desthiobiotinylation of cysteine with DBIA probe. UNIMOD_DBIA = 300002062, - /// Mono_Nγ-propargyl-L-Gln_desthiobiotin: Monomodification of Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Mono_N___propargyl_L_Gln_desthiobiotin = 300002067, + /// Mono_Ngamma-propargyl-L-Gln_desthiobiotin: Monomodification of Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Mono_Ngamma_propargyl_L_Gln_desthiobiotin = 300002067, - /// Di_L-Glu_Nγ-propargyl-L-Gln_desthiobiotin: Dimodification of L-Glu and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Di_L_Glu_N___propargyl_L_Gln_desthiobiotin = 300002068, + /// Di_L-Glu_Ngamma-propargyl-L-Gln_desthiobiotin: Dimodification of L-Glu and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Di_L_Glu_Ngamma_propargyl_L_Gln_desthiobiotin = 300002068, - /// Di_L-Gln_Nγ-propargyl-L-Gln_desthiobiotin: Dimodification of L-Gln and Nγ-propargyl-L-Gln probe with clicked desthiobiotin-azide. - UNIMOD_Di_L_Gln_N___propargyl_L_Gln_desthiobiotin = 300002069, + /// Di_L-Gln_Ngamma-propargyl-L-Gln_desthiobiotin: Dimodification of L-Gln and Ngamma-propargyl-L-Gln probe with clicked desthiobiotin-azide. + UNIMOD_Di_L_Gln_Ngamma_propargyl_L_Gln_desthiobiotin = 300002069, /// L-Gln: Monomodification with glutamine. UNIMOD_L_Gln = 300002070, @@ -15931,6 +16009,63 @@ public enum class CVID /// Label:13C(2)15N(1): 13C(2) 15N(1) Silac label. UNIMOD_Label_13C_2_15N_1_ = 300002088, + /// DPIA: Desthiobiotinylation of cysteine with DPIA (Desthiobiotin polyethyleneoxide iodoacetamide) probe. + UNIMOD_DPIA = 300002106, + + /// Acetoacetyl: Acetoacetylation. + UNIMOD_Acetoacetyl = 300002107, + + /// Isovaleryl: Isovalerylation. + UNIMOD_Isovaleryl = 300002108, + + /// 2-methylbutyryl: 2-methylbutyrylation. + UNIMOD_2_methylbutyryl = 300002109, + + /// Tiglyl: Tiglylation. + UNIMOD_Tiglyl = 300002110, + + /// 3-methylglutaryl: 3-methylglutarylation. + UNIMOD_3_methylglutaryl = 300002111, + + /// 3-methylglutaconyl: 3-methylglutaconylation. + UNIMOD_3_methylglutaconyl = 300002112, + + /// 3-hydroxy-3-methylglutaryl: 3-hydroxy-3-methylglutarylation. + UNIMOD_3_hydroxy_3_methylglutaryl = 300002113, + + /// Lactylation: Lactylation(Lac). + UNIMOD_Lactylation = 300002114, + + /// Pyruvoyl: Pyruvoylation. + UNIMOD_Pyruvoyl = 300002115, + + /// Glyoxylyl: Glyoxylylation. + UNIMOD_Glyoxylyl = 300002116, + + /// Itaconatyl: Itaconatylation. + UNIMOD_Itaconatyl = 300002117, + + /// Itaconyl: Itaconylation. + UNIMOD_Itaconyl = 300002118, + + /// ValGly: UFMylation residue. + UNIMOD_ValGly = 300002119, + + /// Pentanoyl: Pentanoylation. + UNIMOD_Pentanoyl = 300002120, + + /// Hexanoyl: Hexanoylation. + UNIMOD_Hexanoyl = 300002121, + + /// Label:13C(6)15N(2)+TMT6plex: Sixplex Tandem Mass Tag 13C(6) 15N(2) Silac label. + UNIMOD_Label_13C_6_15N_2__TMT6plex = 300002122, + + /// Label:13C(6)15N(2)+TMTpro: TMTpro Tandem Mass Tag 13C(6) 15N(2) Silac label. + UNIMOD_Label_13C_6_15N_2__TMTpro = 300002123, + + /// 2PCA-triazole-ethanethiol: Cleaved 2PCA clicked to biotin-SS-azide. + UNIMOD_2PCA_triazole_ethanethiol = 300002126, + /// unit: A unit of measurement is a standardized quantity of a physical quality. UO_unit = 400000000,