ADAP-GC 3.2: Graphical Software Tool for Efficient Spectral Deconvolution of Gas Chromatography-High-Resolution Mass Spectrometry Metabolomics Data.
Smirnov, Aleksandr; Jia, Wei; Walker, Douglas I; Jones, Dean P; Du, Xiuxia.
J Proteome Res
; 17(1): 470-478, 2018 01 05.
Artigo em Inglês | MEDLINE | ID: mdl-29076734
Topic modeling for untargeted substructure exploration in metabolomics.
proFIA: a data preprocessing workflow for flow injection analysis coupled to high-resolution mass spectrometry.
Workflow4Metabolomics: a collaborative research infrastructure for computational metabolomics.
speaq 2.0: A complete workflow for high-throughput 1D NMR spectra processing and quantification.
Advancing untargeted metabolomics using data-independent acquisition mass spectrometry technology.
Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets.
DIA-Umpire: comprehensive computational framework for data-independent acquisition proteomics.
Classification of samples from NMR-based metabolomics using principal components analysis and partial least squares with uncertainty estimation.
Statistically correlating NMR spectra and LC-MS data to facilitate the identification of individual metabolites in metabolomics mixtures.
Innovation: Metabolomics: the apogee of the omics trilogy.