相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning
Pablo A. Unzueta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
MarkerDB: an online database of molecular biomarkers
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2021)
CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification
Fei Wang et al.
ANALYTICAL CHEMISTRY (2021)
Predicting Kováts Retention Indices Using Graph Neural Networks
Chen Qu et al.
JOURNAL OF CHROMATOGRAPHY A (2021)
Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples
Sean M. Colby et al.
ANALYTICAL CHEMISTRY (2020)
The MetaCyc database of metabolic pathways and enzymes - a 2019 update
Ron Caspi et al.
NUCLEIC ACIDS RESEARCH (2020)
PathBank: a comprehensive pathway database for model organisms
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2020)
Global chemical effects of the microbiome include new bile-acid conjugations
Robert A. Quinn et al.
NATURE (2020)
Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST® SRM® 1950 metabolites in human plasma
Mike Lange et al.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2020)
The Urinary Metabolome of Healthy Newborns
Yamile Lopez-Hernandez et al.
METABOLITES (2020)
Metabolomic and Lipidomic Profiling of Bone Marrow Plasma Differentiates Patients with Monoclonal Gammopathy of Undetermined Significance from Multiple Myeloma
Wilson Gonsalves et al.
SCIENTIFIC REPORTS (2020)
Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
Zhiwei Zhou et al.
NATURE COMMUNICATIONS (2020)
Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host
Mario S. P. Correia et al.
FREE RADICAL BIOLOGY AND MEDICINE (2020)
Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS
Pier-Luc Plante et al.
ANALYTICAL CHEMISTRY (2019)
Generating the Blood Exposome Database Usinga Comprehensive Text Mining and Database Fusion Approach
Dinesh Kumar Barupal et al.
ENVIRONMENTAL HEALTH PERSPECTIVES (2019)
CEU Mass Mediator 3.0: A Metabolite Annotation Tool
Alberto Gil-de-la-Fuente et al.
JOURNAL OF PROTEOME RESEARCH (2019)
The Gene Ontology Resource: 20 years and still GOing strong
S. Carbon et al.
NUCLEIC ACIDS RESEARCH (2019)
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
Yannick Djoumbou-Feunang et al.
JOURNAL OF CHEMINFORMATICS (2019)
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2018)
HMDB 4.0: the human metabolome database for 2018
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2018)
A review on human fecal metabolomics: Methods, applications and the human fecal metabolome database
Naama Karu et al.
ANALYTICA CHIMICA ACTA (2018)
nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data
Daniel Schober et al.
ANALYTICAL CHEMISTRY (2018)
KEGG: new perspectives on genomes, pathways, diseases and drugs
Minoru Kanehisa et al.
NUCLEIC ACIDS RESEARCH (2017)
Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification
Felicity Allen et al.
ANALYTICAL CHEMISTRY (2016)
SPLASH, a hashed identifier for mass spectra
Gert Wohlgemuth et al.
NATURE BIOTECHNOLOGY (2016)
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
Yannick Djoumbou Feunang et al.
JOURNAL OF CHEMINFORMATICS (2016)
Comment: The FAIR Guiding Principles for scientific data management and stewardship
Mark D. Wilkinson et al.
SCIENTIFIC DATA (2016)
Illuminating the dark matter in metabolomics
Ricardo R. da Silva et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia
Robert M. Hanson et al.
ISRAEL JOURNAL OF CHEMISTRY (2013)
HMDB 3.0-The Human Metabolome Database in 2013
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2013)
Spinach - A software library for simulation of spin dynamics in large spin systems
H. J. Hogben et al.
JOURNAL OF MAGNETIC RESONANCE (2011)
Identification of endogenous acyl amino acids based on a targeted lipidomics approach
Bo Tan et al.
JOURNAL OF LIPID RESEARCH (2010)
HMDB: a knowledgebase for the human metabolome
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2009)
mzML: A single, unifying data format for mass spectrometer output
Eric Deutsch
PROTEOMICS (2008)
BioMagResBank
Eldon L. Ulrich et al.
NUCLEIC ACIDS RESEARCH (2008)
HMDB: the human metabolome database
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2007)
NMRShiftDB - compound identification and structure elucidation support through a free community-built web database
C Steinbeck et al.
PHYTOCHEMISTRY (2004)
Prediction of H-1 NMR chemical shifts using neural networks
J Aires-de-Sousa et al.
ANALYTICAL CHEMISTRY (2002)