Automated Screening and Filtering Scripts for GC×GC-TOFMS Metabolomics Data

نویسندگان

چکیده

Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) is a powerful tool for the analysis of complex mixtures, and it ideally suited to discovery studies where entire sample potentially interest. Unfortunately, when unit resolution spectrometers are used, many detected compounds have spectra that do not match well with libraries. This could be due compound being in library, or having weak/nonexistent molecular ion cluster. While high-speed, high-resolution spectrometers, sources softer ionization than 70 eV electron impact (EI) may help some this, GC×GC systems presently use employ low-resolution EI ionization. Scripting tools apply filters GC×GC-TOFMS data based on logical operations applied spectral and/or retention been used previously environmental petroleum samples. approach rapidly peak tables (or raw data) available software from multiple vendors. In this work, we present series scripts developed classify major groups relevance metabolomics including: fatty acid methyl esters, free acids, aldehydes, alcohols, ketones, amino carbohydrates.

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ژورنال

عنوان ژورنال: Separations

سال: 2021

ISSN: ['2297-8739']

DOI: https://doi.org/10.3390/separations8060084