BATMAN—an R package for the automated quantification of metabolites from nuclear magnetic resonance spectra using a Bayesian model

• Published in: Bioinformatics Vol. 28; no. 15; pp. 2088 - 2090
• Main Authors: Hao, Jie, Astle, William, De Iorio, Maria, Ebbels, Timothy M D
• Format: Journal Article
• Language: English
• Published: Oxford Oxford University Press 01.08.2012
• Subjects: Algorithms; Bayes Theorem; Bayesian analysis; Biological; Biological and medical sciences; Computational Biology - methods; Estimates; Fittings; Fundamental and applied biological sciences. Psychology; General aspects; Magnetic Resonance Spectroscopy - methods; Markov Chains; Mathematical models; Mathematics in biology. Statistical analysis. Models. Metrology. Data processing in biology (general aspects); Metabolites; Metabolomics - methods; Monte Carlo Method; Nuclear magnetic resonance; Software; Spectra; Automation; Models; Nuclear magnetic resonance; Metabolite; Quantitative analysis

Motivation: Nuclear Magnetic Resonance (NMR) spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolites involve either an expert manual peak fitting or extra pre-processing steps, such...