v0.2.1

Performs simultaneous raw data to mzXML conversion (MSConvert), peak-picking, retention time alignment, grouping (xcms), ESI adducts/in-source fragment artefact identification (CAMERA), peak table output pre-processing, automatic outlier detection by PCA and automatic statistical analysis dependent on co-variates supplied (MetMSLine), signal drift monitoring and possible MS2 target list identification and real-time shiny-based visualizations are also available during a metabolomic profiling experiment. An email notification system using the sendmailR
package is implemented in simExTargId to warn the user(s) of instrumental stoppages and drift. The simExTargId package is still in active development but nevertheless should still be at a functional and useful stage for many metabolomic investigators.

simExTargId has so far only been tested with Agilent (.d) and Thermo (.RAW/.raw) data files on a computer running Windows but depending on interest could be readily extended to other instrument manufacturers and may well already function on an OSX or Linux based operating system.

Initial Release (development version)

Performs simultaneous raw data to mzXML conversion (MSConvert), peak-picking, retention time alignment, grouping (xcms), ESI adducts/in-source fragment artefact identification (CAMERA), peak table output pre-processing, automatic outlier detection by PCA and automatic statistical analysis dependent on co-variates supplied (MetMSLine), signal drift monitoring and possible MS2 target list identification and real-time shiny-based visualizations are also available during a metabolomic profiling experiment. An email notification system using the sendmailR
package is implemented in simExTargId to warn the user(s) of instrumental stoppages and drift. The simExTargId package is still in active development but nevertheless should still be at a functional and useful stage for many metabolomic investigators.

simExTargId has so far only been tested with Agilent (.d) and Thermo (.RAW/.raw) data files on a computer running Windows but depending on interest could be readily extended to other instrument manufacturers and may well already function on an OSX or Linux based operating system.