ADAP-GC 2.0: deconvolution of coeluting metabolites from GC/TOF-MS data for metabolomics studies.
Anal Chem
; 84(15): 6619-29, 2012 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-22747237
ABSTRACT
ADAP-GC 2.0 has been developed to deconvolute coeluting metabolites that frequently exist in real biological samples of metabolomics studies. Deconvolution is based on a chromatographic model peak approach that combines five metrics of peak qualities for constructing/selecting model peak features. Prior to deconvolution, ADAP-GC 2.0 takes raw mass spectral data as input, extracts ion chromatograms for all the observed masses, and detects chromatographic peak features. After deconvolution, it aligns components across samples and exports the qualitative and quantitative information of all of the observed components. Centered on the deconvolution, the entire data analysis workflow is fully automated. ADAP-GC 2.0 has been tested using three different types of samples. The testing results demonstrate significant improvements of ADAP-GC 2.0, compared to the previous ADAP 1.0, to identify and quantify metabolites from gas chromatography/time-of-flight mass spectrometry (GC/TOF-MS) data in untargeted metabolomics studies.
Texto completo:
1
Bases de dados:
MEDLINE
Assunto principal:
Metabolômica
/
Cromatografia Gasosa-Espectrometria de Massas
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Anal Chem
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Estados Unidos