MarVis-Filter: ranking, filtering, adduct and isotope correction of mass spectrometry data.
J Biomed Biotechnol
; 2012: 263910, 2012.
Article
em En
| MEDLINE
| ID: mdl-22550397
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.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Espectrometria de Massas
/
Algoritmos
/
Software
/
Biologia Computacional
/
Metabolômica
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Alemanha