diff --git a/man/clean_data_matrix.Rd b/man/clean_data_matrix.Rd new file mode 100644 index 0000000..e535404 --- /dev/null +++ b/man/clean_data_matrix.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{clean_data_matrix} +\alias{clean_data_matrix} +\title{Replace NA values by zero, relocate 'sample_names' column to the very beginning and convert to a tibble} +\usage{ +clean_data_matrix(x, sample_names) +} +\arguments{ +\item{x}{A dataframe} + +\item{sample_names}{List of sample names.} +} +\value{ +Cleaned tibble. +} +\description{ +Replace NA values by zero, relocate 'sample_names' column to the very beginning and convert to a tibble +} diff --git a/man/comb.Rd b/man/comb.Rd new file mode 100644 index 0000000..2087909 --- /dev/null +++ b/man/comb.Rd @@ -0,0 +1,14 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{comb} +\alias{comb} +\title{Combines the output (i.e. metadata, intensity and RT) from different clusters to one respective tibble.} +\usage{ +comb(x, ...) +} +\value{ +Tibbles combining the output (metadata, intensity and RT respectively) from different clusters. +} +\description{ +Combines the output (i.e. metadata, intensity and RT) from different clusters to one respective tibble. +} diff --git a/man/compute_clusters_simple.Rd b/man/compute_clusters_simple.Rd index 09ab9f3..3a4855b 100644 --- a/man/compute_clusters_simple.Rd +++ b/man/compute_clusters_simple.Rd @@ -7,7 +7,7 @@ compute_clusters_simple(feature_tables, sample_names, mz_tol_ppm, rt_tol) } \arguments{ -\item{feature_tables}{list of tibbles List of feature tables coming from all samples.} +\item{feature_tables}{list of tibbles feature tables coming from all samples.} \item{sample_names}{list of strings Sample names of the feature tables used to distinguish the samples.} diff --git a/man/create_aligned_feature_table.Rd b/man/create_aligned_feature_table.Rd index 034df37..66a676d 100644 --- a/man/create_aligned_feature_table.Rd +++ b/man/create_aligned_feature_table.Rd @@ -30,7 +30,7 @@ percentage of the m/z value. This value, multiplied by the m/z value, becomes th \item{cluster}{The number of CPU cores to be used} } \value{ -A tibble with three tables containing aligned metadata, intensities an RTs. +A list of 3 tibbles containing aligned metadata, intensities an RTs. } \description{ Align peaks from spectra into a feature table. diff --git a/man/create_features_from_cluster.Rd b/man/create_features_from_cluster.Rd new file mode 100644 index 0000000..84bebba --- /dev/null +++ b/man/create_features_from_cluster.Rd @@ -0,0 +1,31 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{create_features_from_cluster} +\alias{create_features_from_cluster} +\title{Group the mz and RT for particular cluster.} +\usage{ +create_features_from_cluster( + features, + mz_tol_relative, + rt_tol_relative, + min_occurrence, + sample_names +) +} +\arguments{ +\item{features}{The features table subsetted for a particular cluster.} + +\item{mz_tol_relative}{The m/z tolerance level for peak alignment.} + +\item{rt_tol_relative}{The retention time tolerance level for peak alignment.} + +\item{min_occurrence}{A minimal number of profiles a feature has to be present in.} + +\item{sample_names}{A list of sample names.} +} +\value{ +A list containing 3 tibbles: metadata, intensities and RTs. +} +\description{ +Group the mz and RT for particular cluster. +} diff --git a/man/create_intensity_row.Rd b/man/create_intensity_row.Rd new file mode 100644 index 0000000..0976c45 --- /dev/null +++ b/man/create_intensity_row.Rd @@ -0,0 +1,17 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{create_intensity_row} +\alias{create_intensity_row} +\title{Compute summed area for each sample} +\usage{ +create_intensity_row(sample_grouped) +} +\arguments{ +\item{sample_grouped}{A dataframe with grouped mz and RT values for a particular cluster.} +} +\value{ +Summed area for each sample. +} +\description{ +Compute summed area for each sample +} diff --git a/man/create_output.Rd b/man/create_output.Rd new file mode 100644 index 0000000..9c1223e --- /dev/null +++ b/man/create_output.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{create_output} +\alias{create_output} +\title{Create a list containing 3 tibbles: metadata, intensities and RTs.} +\usage{ +create_output(sample_grouped, sample_names) +} +\arguments{ +\item{sample_grouped}{A dataframe with grouped mz and RT values for a particular cluster.} + +\item{sample_names}{A list of sample names.} +} +\value{ +A list containing 3 tibbles: metadata, intensities and RTs. +} +\description{ +Create a list containing 3 tibbles: metadata, intensities and RTs. +} diff --git a/man/create_rt_row.Rd b/man/create_rt_row.Rd new file mode 100644 index 0000000..0059fb9 --- /dev/null +++ b/man/create_rt_row.Rd @@ -0,0 +1,17 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{create_rt_row} +\alias{create_rt_row} +\title{Compute median RT for each sample} +\usage{ +create_rt_row(sample_grouped) +} +\arguments{ +\item{sample_grouped}{A dataframe with grouped mz and RT values for a particular cluster.} +} +\value{ +Median RT for each sample. +} +\description{ +Compute median RT for each sample +} diff --git a/man/filter_based_on_density.Rd b/man/filter_based_on_density.Rd new file mode 100644 index 0000000..fe85d5c --- /dev/null +++ b/man/filter_based_on_density.Rd @@ -0,0 +1,23 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{filter_based_on_density} +\alias{filter_based_on_density} +\title{Subset data within lower and upper bound from density estimation} +\usage{ +filter_based_on_density(sample, turns, index, i) +} +\arguments{ +\item{sample}{A subset of the features_table.} + +\item{turns}{A list of peaks and valleys positions.} + +\item{index}{Whether it subsets on m/z [1] or RT [2] column.} + +\item{i}{Iterates over the peaks in the turns list.} +} +\value{ +Dataframe subsetted within lower and upper bound from density estimation. +} +\description{ +Subset data within lower and upper bound from density estimation +} diff --git a/man/find_optima.Rd b/man/find_optima.Rd new file mode 100644 index 0000000..81e681b --- /dev/null +++ b/man/find_optima.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{find_optima} +\alias{find_optima} +\title{Compute the kernel density estimation and find the peaks and valleys of a smooth curve.} +\usage{ +find_optima(data, bandwidth) +} +\arguments{ +\item{data}{A vector of m/z or RTs for a particular cluster.} + +\item{bandwidth}{A bandwidth value for the KDE computation.} +} +\value{ +A list of peaks and valleys positions. +} +\description{ +Compute the kernel density estimation and find the peaks and valleys of a smooth curve. +} diff --git a/man/remove_noise.Rd b/man/remove_noise.Rd index debe393..e310fcd 100644 --- a/man/remove_noise.Rd +++ b/man/remove_noise.Rd @@ -13,7 +13,8 @@ remove_noise( baseline_correct_noise_percentile, intensity_weighted, do.plot, - cache + cache, + grouping_threshold = Inf ) } \arguments{ @@ -40,6 +41,8 @@ run filter, to be used as the baseline threshold of signal strength.} \item{do.plot}{Indicates whether plot should be drawn.} \item{cache}{Whether to use cache} + +\item{grouping_threshold}{The maximum difference between two scans to be considered the same EIC. Default is Inf.} } \value{ A matrix with four columns: m/z value, retention time, intensity, and group number. diff --git a/man/validate_contents.Rd b/man/validate_contents.Rd new file mode 100644 index 0000000..e8f9889 --- /dev/null +++ b/man/validate_contents.Rd @@ -0,0 +1,19 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/feature.align.R +\name{validate_contents} +\alias{validate_contents} +\title{Validates if the data is present in more than "min_occurence" of samples.} +\usage{ +validate_contents(samples, min_occurrence) +} +\arguments{ +\item{samples}{A subset of the features_table.} + +\item{min_occurrence}{A minimal number of profiles a feature has to be present in.} +} +\value{ +boolean value whether it is TRUE or FALSE. +} +\description{ +Validates if the data is present in more than "min_occurence" of samples. +}