title: MVAPACK: a complete data handling package for NMR metabolomics.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588-0304, United States.
authors.forename: Bradley
authors.initials: B
authors.lastname: Worley
authors.forename: Robert
authors.initials: R
authors.lastname: Powers
mesh_terms: D002110:Caffeine / Q000032:analysis; D003069:Coffee / Q000737:chemistry / Q000145:classification; D016247:Information Storage and Retrieval / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D012984:Software
chemical_list: D003069:Coffee; D002110:Caffeine