CHALLENGES IN IDENTIFICATION OF MS DATA IN -OMICS: PROFILE/CENTROID ACQUISITION AND THE BENEFIT OF CHEMOMETRICS

Abstract

In the present work some protocols for data conversion, compression, processing and identification are presented. In most cases, they are described in MATLAB programming language. Data conversion protocols are defined for Waters, Thermo and Agilent vendor instrumentation. Related to data compression methods, two distinct approaches are compared: the commonly used procedure of “binning” and a recently developed procedure, based on searching regions of significant mass traces, referred to as “regions of interest or ROIs”3. Related to data processing, MCR-ALS is presented as a valid method for proper resolution of chromatographic -omic profiles without the need of peak alignment or shaping. Example results are presented for an LC-MS lipidomic analysis of of human placental choriocarcinoma cells (JEG-3) exposed to contaminants.