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Comprehensive gas chromatography coupled to mass spectrometry (GCxGC-MS) software that allows the full processing of raw GCxGC-MS data automatically in the R Statistics platform. The algorithm is divided in three parts: data pre-processing, annotation, and statistical analysis. The pre-processing part comprises raw data loading, data centering, selection of regions of interest based on S/N ratios and the watershed algorithm, to which the Parallel Factor Analysis (PARAFAC) algorithm is applied. The PARAFAC not only does the peak peaking, it also deconvolutes them. Then, peaks are combined and aligned in a table containing the peak number, retention time of the 1st dimension, retention time of the 2nd dimension, intensity, and spectra. Finally for the annotation, the peaks are identified comparing their spectra to a reference spectrum from different mass spectrometry libraries using the cosines similarity index.
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Title Pre-processing algorithm for GCxGC-MS raw data
Comprehensive gas chromatography coupled to mass spectrometry (GCxGC-MS) software that allows the full processing of raw GCxGC-MS data automatically in the R Statistics platform. The algorithm is divided in three parts: data pre-processing, annotation, and statistical analysis. The pre-processing part comprises raw data loading, data centering, selection of regions of interest based on S/N ratios and the watershed algorithm, to which the Parallel Factor Analysis (PARAFAC) algorithm is applied. The PARAFAC not only does the peak peaking, it also deconvolutes them. Then, peaks are combined and aligned in a table containing the peak number, retention time of the 1st dimension, retention time of the 2nd dimension, intensity, and spectra. Finally for the annotation, the peaks are identified comparing their spectra to a reference spectrum from different mass spectrometry libraries using the cosines similarity index.
Work type Software and Database designs
Tags software, 8effect, app
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Registry info in Safe Creative
Identifier 2205241209139
Entry date May 24, 2022, 4:02 PM UTC
License All rights reserved
Copyright info provided by FUNDACIÓ UNIVERSITAT ROVIRA I VIRGILI,
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Author 30.00 %. Holder FUNDACIÓ INSTITUT D’INVESTIGACIÓ SANITÀRIA PERE VIRGILI. Date May 24, 2022.
Author 70.00 %. Holder UNIVERSITAT ROVIRA I VIRGILI. Date May 24, 2022.
Information available at https://www.safecreative.org/work/2205241209139-pre-processing-algorithm-for-gcxgc-ms-raw-data
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Registration: 2205241209139
