Abstract
This workshop provides an overview of recent developments in Bioconductor to work with mass spectrometry (MsExperiment, Spectra) and specifically LC-MS data xcms and walks through the preprocessing of a small data set emphasizing on selection of data-dependent settings for the individual pre-processing steps.
Covered topics are:
* Data import and representation.
* Accessing, subsetting and visualizing data.
* Centroiding of profile mode MS data.
* Chromatographic peak detection.
* Empirically determine appropriate settings for the analyzed data set.
* Evaluation of identified peaks.
* Alignment (retention time correction).
* Correspondence (grouping of chromatographic peaks across samples).