原文摘要: An accelerated workflow for untargeted metabolomics using the METLIN database Metabolites, which are typically recognized as small molecules that are involved in cellular reactions, provide a functional signature of phenotype that is complementary to the upstream biochemical information obtained fro...
Consequently, we have created METLIN (http://metlin.scripps.edu) a highly annotated and structurally diverse database of over 850,000 molecular standards. METLIN’s tandem mass spectral library numerically covers almost 1% of PubChem’s 93 million compounds, essentially a number that can be ...
Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database. Nat. Protoc. 2013; 8 :451–460. doi: 10.1038/nprot.2013.004. [ Cross Ref ]Zhu ZJ, Schultz AW, Wang J, Johnson CH, Yannone SM, Patti GJ, Siuzdak G. 2013 Liquid ...
MassHunter METLIN Metabolite PCD•PCDL Quick Start Guide 3 PCDL version MassHunter METLIN Metabolite PCDL disk This disk contains: • MassHunter METLIN Metabolite PCDL files: • Metlin_AM_PCDL.cdb (accurate mass compound database and accurate mass MS/MS spectral library) • Metlin_AMRT_PCDL....
(ECMs). These methods are known in the PredRet database as FEM_long (ECM 1), LIFE_old (ECM 2), RIKEN (ECM 3) and FEM_orbitrap_plasma (ECM 4). ECMs 2 and 3 are short CMs (<5 min) whereas ECMs 1 and 4 are long CMs (25 min or more). To make the predicted and each...
METLIN-CCS: an ion mobility spectrometry collision cross section databasedoi:10.1038/s41592-023-02078-5DatabasesMetabolomicsErin S. BakerCorey HoangWinnie UritboonthaiHeino M. HeymanBrian PrattMichael MacCossBrendan MacLeanRobert PlumbAries Aisporna...
Features detected by global untargeted analysis and inferred from METLIN database searches having an absolute fold change |[IRBC/NRBC] Log2| ≥1.0.Theodore R. SanaD. Benjamin GordonSteven M. FischerShane E. TichyNorton KitagawaCindy LaiWillia...
Prediction of the metabolites was performed using a full scan analysis of LCMS-Q-TOF system followed by database search via Metlin Metabolite Database. This crucial preliminary step could accelerate the process for natural product discovery.CheeYuen Gan...
In the present study, we report the qualitative phytochemical screening, Gas Chromatography Mass Spectrometry (GC-MS) phytochemical profiling, Global Natural Product Social (GNPS) and (METLIN) Gen 2 Database assisted molecular mining, total phenolic content, total flavonoid conte...
Human Metabolome Database (www.hmdb.ca) The HMDB is one of the most comprehensive web-accessible, organism-specific metabolomics databases and is an outgrowth of the Human Metabolome Project funded by Genome Canada in 2004. It contains detailed information on the metabolites found in the human bod...