Gas chromatography - mass spectrometry data processing made easy

Journal of Chromatography. a
Lea G JohnsenRasmus Bro

Abstract

Evaluation of GC-MS data may be challenging due to the high complexity of data including overlapped, embedded, retention time shifted and low S/N ratio peaks. In this work, we demonstrate a new approach, PARAFAC2 based Deconvolution and Identification System (PARADISe), for processing raw GC-MS data. PARADISe is a computer platform independent freely available software incorporating a number of newly developed algorithms in a coherent framework. It offers a solution for analysts dealing with complex chromatographic data. It allows extraction of chemical/metabolite information directly from the raw data. Using PARADISe requires only few inputs from the analyst to process GC-MS data and subsequently converts raw netCDF data files into a compiled peak table. Furthermore, the method is generally robust towards minor variations in the input parameters. The method automatically performs peak identification based on deconvoluted mass spectra using integrated NIST search engine and generates an identification report. In this paper, we compare PARADISe with AMDIS and ChromaTOF in terms of peak quantification and show that PARADISe is more robust to user-defined settings and that these are easier (and much fewer) to set. PARADISe is base...Continue Reading

Citations

Feb 15, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Nurul Hanisah Juhari, Mikael Agerlin Petersen
Feb 9, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Kathrine Holmgaard BakJorge Ruiz-Carrascal
Jan 3, 2018·Electrophoresis·Biswapriya B Misra
Nov 11, 2017·Critical Reviews in Biotechnology·Chia-Wei PhanVikineswary Sabaratnam
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Feb 6, 2019·Metabolites·Maria ShishovaTatjana Gavrilenko
Aug 25, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Eleonora AmanteRasmus Bro
Jun 6, 2020·International Journal of Food Sciences and Nutrition·Christine BrüttingGabriele I Stangl
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Feb 7, 2021·Journal of Chromatography. a·Leo LebanovBrett Paull
Jul 31, 2019·Talanta·Anne Bech Risum, Rasmus Bro
Apr 13, 2021·Journal of Pharmaceutical and Biomedical Analysis·Ana Sheila de Queiroz SouzaLuzia Kalyne Almeida Moreira Leal
Aug 3, 2021·Journal of the Endocrine Society·Sasha A S KjeldsenNicolai J Wewer Albrechtsen

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