Optimization of XCMS parameters for LC–MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results
Oihane E. Albóniga, Oskar González, Rosa M. Alonso, Yun Xu, Royston Goodacre
Topics & Concepts
DeconvolutionPrincipal component analysisComputer scienceData miningBiomarker discoveryComputational biologyArtificial intelligenceChromatographyChemistryBiologyProteomicsAlgorithmBiochemistryGeneMetabolomics and Mass Spectrometry StudiesMass Spectrometry Techniques and ApplicationsAdvanced Proteomics Techniques and Applications