HMDB 5.0: the Human Metabolome Database for 2022

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

(2021) Pablo A. Unzueta et al.   Journal of Chemical Theory and Computation

CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification

(2021) Fei Wang et al.   ANALYTICAL CHEMISTRY

Predicting Kováts Retention Indices Using Graph Neural Networks

(2021) Chen Qu et al.   JOURNAL OF CHROMATOGRAPHY A

Global chemical effects of the microbiome include new bile-acid conjugations

(2020) Robert A. Quinn et al.   NATURE

Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST® SRM® 1950 metabolites in human plasma

(2020) Mike Lange et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

The Urinary Metabolome of Healthy Newborns

(2020) Yamilé López-Hernández et al.   Metabolites

Metabolomic and Lipidomic Profiling of Bone Marrow Plasma Differentiates Patients with Monoclonal Gammopathy of Undetermined Significance from Multiple Myeloma

(2020) Wilson I. Gonsalves et al.   Scientific Reports

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

(2020) Zhiwei Zhou et al.   Nature Communications

MarkerDB: an online database of molecular biomarkers

(2020) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

(2019) Yannick Djoumbou-Feunang et al.   Journal of Cheminformatics

Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS

(2019) Pier-Luc Plante et al.   ANALYTICAL CHEMISTRY

Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach

(2019) Dinesh Kumar Barupal et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples

(2019) Sean M. Colby et al.   ANALYTICAL CHEMISTRY

The MetaCyc database of metabolic pathways and enzymes - a 2019 update

(2019) Ron Caspi et al.   NUCLEIC ACIDS RESEARCH

PathBank: a comprehensive pathway database for model organisms

(2019) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

A review on human fecal metabolomics: Methods, applications and the human fecal metabolome database

(2018) Naama Karu et al.   ANALYTICA CHIMICA ACTA

CEU Mass Mediator 3.0: A Metabolite Annotation Tool

(2018) Alberto Gil-de-la-Fuente et al.   JOURNAL OF PROTEOME RESEARCH

The Gene Ontology Resource: 20 years and still GOing strong

(2018)   NUCLEIC ACIDS RESEARCH

DrugBank 5.0: a major update to the DrugBank database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

HMDB 4.0: the human metabolome database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification

(2016) Felicity Allen et al.   ANALYTICAL CHEMISTRY

SPLASH, a hashed identifier for mass spectra

(2016) Gert Wohlgemuth et al.   NATURE BIOTECHNOLOGY

KEGG: new perspectives on genomes, pathways, diseases and drugs

(2016) Minoru Kanehisa et al.   NUCLEIC ACIDS RESEARCH

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

(2016) Yannick Djoumbou Feunang et al.   Journal of Cheminformatics

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Illuminating the dark matter in metabolomics: Fig. 1.

(2015) Ricardo R. da Silva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied toProteopedia

(2013) Robert M. Hanson et al.   ISRAEL JOURNAL OF CHEMISTRY

HMDB 3.0—The Human Metabolome Database in 2013

(2012) David S. Wishart et al.   NUCLEIC ACIDS RESEARCH

Spinach – A software library for simulation of spin dynamics in large spin systems

(2010) H.J. Hogben et al.   JOURNAL OF MAGNETIC RESONANCE

Identification of endogenous acyl amino acids based on a targeted lipidomics approach

(2009) Bo Tan et al.   JOURNAL OF LIPID RESEARCH

HMDB: a knowledgebase for the human metabolome

(2008) D. S. Wishart et al.   NUCLEIC ACIDS RESEARCH

mzML: A single, unifying data format for mass spectrometer output

(2008) Eric Deutsch   PROTEOMICS