QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics

scientific article published on 09 June 2020

QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.3390/METABO10060237
P932PMC publication ID7345697
P698PubMed publication ID32526851

P2093author name stringJames E Cox
J Alan Maschek
Bradley C Naylor
J Leon Catrow
P2860cites workPubChem 2019 update: improved access to chemical dataQ58106115
Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time PredictionQ62703800
Liquid-chromatography retention order prediction for metabolite identificationQ93035535
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysisQ27807488
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesQ28090714
LIPID MAPS online tools for lipid researchQ34640464
HMDB 4.0: the human metabolome database for 2018.Q43212324
Mordred: a molecular descriptor calculatorQ48093073
PredRet: prediction of retention time by direct mapping between multiple chromatographic systems.Q50569279
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P4510describes a project that usesscikit-learnQ1026367
P433issue6
P921main subjectmetabolomicsQ12149006
P577publication date2020-06-09
P1433published inMetabolitesQ27724046
P1476titleQSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
P478volume10

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Q109827056A pilot study for fragment identification using 2D NMR and deep learningcites workP2860

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