MetAssign: probabilistic annotation of metabolites from LC–MS data using a Bayesian clustering approach

ProbMetab: an R package for Bayesian probabilistic annotation of LC–MS-based metabolomics

(2014) Ricardo R. Silva et al.   BIOINFORMATICS

Precursor mass prediction by clustering ionization products in LC-MS-based metabolomics

(2013) Terk Shuen Lee et al.   Metabolomics

Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees

(2012) Miquel Rojas-Cherto et al.   ANALYTICAL CHEMISTRY

IDEOM: an Excel interface for analysis of LC–MS-based metabolomics data

(2012) Darren J. Creek et al.   BIOINFORMATICS

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

(2012) Warwick B. Dunn et al.   Metabolomics

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

PeakML/mzMatch: A File Format, Java Library, R Library, and Tool-Chain for Mass Spectrometry Data Analysis

(2011) Richard A. Scheltema et al.   ANALYTICAL CHEMISTRY

CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography/Mass Spectrometry Data Sets

(2011) Carsten Kuhl et al.   ANALYTICAL CHEMISTRY

Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: Improved Metabolite Identification by Retention Time Prediction

(2011) Darren J. Creek et al.   ANALYTICAL CHEMISTRY

Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets

(2011) M. Brown et al.   BIOINFORMATICS

LC-MS-based metabolomics

(2011) Bin Zhou et al.   Molecular BioSystems

A Statistically Rigorous Test for the Identification of Parent−Fragment Pairs in LC-MS Datasets

(2010) Andreas Ipsen et al.   ANALYTICAL CHEMISTRY

Construction of Confidence Regions for Isotopic Abundance Patterns in LC/MS Data Sets for Rigorous Determination of Molecular Formulas

(2010) Andreas Ipsen et al.   ANALYTICAL CHEMISTRY

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

MI-Pack: Increased confidence of metabolite identification in mass spectra by integrating accurate masses and metabolic pathways

(2010) Ralf J.M. Weber et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY

Simple data-reduction method for high-resolution LC–MS data in metabolomics

(2009) RA Scheltema et al.   Bioanalysis

Interferences and contaminants encountered in modern mass spectrometry

(2008) Bernd O. Keller et al.   ANALYTICA CHIMICA ACTA

XCMS2: Processing Tandem Mass Spectrometry Data for Metabolite Identification and Structural Characterization

(2008) H. P. Benton et al.   ANALYTICAL CHEMISTRY

Probabilistic assignment of formulas to mass peaks in metabolomics experiments

(2008) Simon Rogers et al.   BIOINFORMATICS

SIRIUS: decomposing isotope patterns for metabolite identification†

(2008) Sebastian Böcker et al.   BIOINFORMATICS