技术支持

Structure and Property Databases

● PubChem - the most important small molecule database (compounds, substances, assays)

● Chemical Lookup Service - the largest collection (30 million) of small molecules

● KEGG database - the metabolite and pathway database

● Pathguide - pathway database collection

● Chemspider - search service for small molecules and property data (with programmers API)

● KNApSAcK - Species-Metabolite Relationship Database from NAIST (Kanaya Lab) and RIKEN

NMR

● NMR prediction - NMRPredict software from Modgraph

● NMRShiftDB - largest open NMR data spectral collection (25k experimental spectra)

● CSearchlite - free database of CNMR shift predictions (23 million unique structures from PubChem)

● MMCD - Madison Metabolomics Consortium Database (MMCD) - largest

collection of experimental 1H, 13C and 2D NMR raw spectra

GC-MS

● SetupX - LIMS system storing meta-data and annotated GC-MS results from Fiehn Laboratory

● Mass Spectrum Interpreter - a free tool from NIST for MS fragment annotation and the NIST MS Search

● NIST05, Wiley, Palisade electron impact mass spectral databases + retention indices (NIST05)

● SetupX - Open Repository of GC-MS experiments from Fiehnlab, annotated and assigned metabolomic

profiling rawdata from 1600 public GC-MS samples can be downloaded [content-1] [species]

● MassBase - Download for 2500 GC-MS samples and standards from KAZUSA

LC-MS

● MetWare DB - from Metware Biotechnology Co., Ltd.

● Metlin DB - from Scripps

● MassBank DB - from the Japanese metabolomics initiative

● MassFrontier - spectral tree MS/MS + CID collection

● HMDB - Human Metabolome DB with multiple search interfaces

(adducts, accurate masses)

● MassBank - Large curated repository of MS1 and MS/MS spectra

(ESI, MALDI, APCI)

● LipidBlast - the largest freely available in-silico MS/MS spectral

database for lipid identification

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