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ADAP-GC 4.0: Application of Clustering-Assisted Multivariate Curve Resolution to Spectral Deconvolution of Gas Chromatography-Mass Spectrometry Metabolomics Data
2019
Analytical Chemistry
We report a multivariate curve resolution (MCR)-based spectral deconvolution workflow for untargeted gas chromatography-mass spectrometry metabolomics. As an essential step in preprocessing such data, spectral deconvolution computationally separates ions that are in the same mass spectrum but belong to coeluting compounds that are not resolved completely by chromatography. As a result of this computational separation, spectral deconvolution produces pure fragmentation mass spectra.
doi:10.1021/acs.analchem.9b01424
pmid:31274283
pmcid:PMC6705124
fatcat:ssc7ddnn55ecledtdxv6ywenqa