Published Research - Department of Chemistry


Date of this Version



ACS Chem. Biol., 2014, 9 (5), pp 1138–1144 DOI: 10.1021/cb4008937


© 2014 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.


Data handling in the field of NMR metabolomics has historically been reliant on either in-house mathematical routines or long chains of expensive commercial software. Thus, while the relatively simple biochemical protocols of metabolomics maintain a low barrier to entry, new practitioners of metabolomics experiments are forced to either purchase expensive software packages or craft their own data handling solutions from scratch. This inevitably complicates the standardization and communication of data handling protocols in the field. We report a newly developed open-source platform for complete NMR metabolomics data handling, MVAPACK, and describe its application on an example metabolic fingerprinting data set.

cb4008937_si_002.xlsx (15 kB)
Table S1: NMR and metabolomics software features comparisons matrix

cb4008937_si_001.pdf (1061 kB)
Suppl methods, figures, references