title: MarVis-Filter: ranking, filtering, adduct and isotope correction of mass spectrometry data.
abstract: Statistical ranking, filtering, adduct detection, isotope correction, and molecular formula calculation are essential tasks in processing mass spectrometry data in metabolomics studies. In order to obtain high-quality data sets, a framework which incorporates all these methods is required. We present the MarVis-Filter software, which provides well-established and specialized methods for processing mass spectrometry data. For the task of ranking and filtering multivariate intensity profiles, MarVis-Filter provides the ANOVA and Kruskal-Wallis tests with adjustment for multiple hypothesis testing. Adduct and isotope correction are based on a novel algorithm which takes the similarity of intensity profiles into account and allows user-defined ionization rules. The molecular formula calculation utilizes the results of the adduct and isotope correction. For a comprehensive analysis, MarVis-Filter provides an interactive interface to combine data sets deriving from positive and negative ionization mode. The software is exemplarily applied in a metabolic case study, where octadecanoids could be identified as markers for wounding in plants.
authors.affiliation: Department of Bioinformatics, Institute of Microbiology and Genetics, Georg-August-University Göttingen, 37077 Göttingen, Germany. alex@gobics.de
authors.forename: Alexander
authors.initials: A
authors.lastname: Kaever
authors.forename: Manuel
authors.initials: M
authors.lastname: Landesfeind
authors.forename: Mareike
authors.initials: M
authors.lastname: Possienke
authors.forename: Kirstin
authors.initials: K
authors.lastname: Feussner
authors.forename: Ivo
authors.initials: I
authors.lastname: Feussner
authors.forename: Peter
authors.initials: P
authors.lastname: Meinicke
mesh_terms: D000465:Algorithms; D017360:Arabidopsis / Q000378:metabolism; D002247:Carbon Isotopes; D019295:Computational Biology / Q000379:methods*; D003517:Cyclopentanes / Q000378:metabolism; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000379:methods*; D055442:Metabolome; D055432:Metabolomics / Q000379:methods*; D008954:Models, Biological; D054883:Oxylipins / Q000378:metabolism; D012984:Software
chemical_list: D002247:Carbon Isotopes; D003517:Cyclopentanes; D054883:Oxylipins; C011006:jasmonic acid