metabom8 - A High-Performance R Package for Metabolomics Modeling and Analysis
Tools for 1D NMR metabolomics workflows, including import and preprocessing of Bruker experiments, multivariate modeling (PCA, PLS, OPLS) and model analytics and validation (y-permutations, cv-anova). Performance-critical routines are implemented in C++ and use the Armadillo and Eigen linear algebra libraries to improve runtime.
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metabolomicscheminformaticspreprocessingdataimportalignmentworkflowsteparmadilloeigenrcppcpp
5.91 score 4 stars 15 scripts 357 downloadsnmrdata - Example 1d NMR Data for Metabolic Profiling
Provides example one-dimensional proton NMR spectra of murine urine samples collected before and after bariatric or sham surgery (Roux-en-Y gastric bypass). The data are adapted from Jia V Li et al. (2011), "Metabolic surgery profoundly influences gut microbial-host metabolic cross-talk", Gut, 60(9), 1214–1223. <doi:10.1136/gut.2010.234708>. This package serves as example data for metabolomics analysis and teaching purposes.
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experimenthubexperimentdatadata-onlydatapkg
4.18 score 3 scripts