Database name

Data contents


Sadtler IR [38]

Collection of 259,000 pieces of IR spectrum including polymers, pure organic compounds, industrial chemicals, dye pigments, drugs and illegal narcotic drugs, fiber and textiles, spices and flavor, food additives, pesticides and agricultural products, monomer, important pollutants, multi alcohols, and organic silicon.

Spectrum retrieval, at the same time, display information on composition, chemical and physical properties, sample sources, classification, and structure of the compound.

Madison metabolomics consortium [39]

NMR, MS, molecular weight of isotope isomer, chemical shift of experience and calculated values, the name, structure, physical, and chemical properties of the metabolites for >19,700 compounds.

Different ways of retrieval such as structure, NMR, MS, data statistics, and site related links.

NCI [40]

Collection of 250,250 compounds for query.

Different ways of retrieval such as name, CAS number, and molecular mass range, anti-HIV activity, LogP, and compound structure, and multi format output.

EDCs [41]

More than 600 kinds of 3-dimentional structure of endocrine disrupting substances including molecular name, structural characteristics, drug efficacy, and toxicology information.

Multi ways and similarity retrieval such as 2, 3-dimentional molecular structure download, statistical analysis diagram, and related links.

NIST mass spectral library [42]

Collection of 64,000 pieces of mass spectra

Mass data query, comparison, and analysis of spectra.

MetaCYC [43]

Metabolic pathway database including genes, proteins, compounds, reaction, pathways, and other information.

Basic, advanced, and cross biological search, data comparison and analysis, statistical analysis, and other functions.

Waters UNIFI scientific information system [44]

Chromatography, MS, data management and laboratory work flow integration platform including seven solution, biopharmaceutical, forensic toxicology screening, identification of metabolites, natural products, pesticide screening, regulatory compliance bioanalysis, and screening platform.

Including data collection, processing, browsing, report generation, and configurable regulatory compliance tool.

Aglient Technologies GC/MS, LC/MS chemical synthetic drug storehouse [45]

GC/MS library including >300 kinds of chemical synthetic drugs and its metabolite spectrum diagram, >500 kinds of chemical synthetic drug recent metabolites. GC/MS/MS MRM MassHunter database in EI or CI mode, chemical synthetic drug collection. The LC/MS library contains the forensic/toxicology precision quality database of 9000 compounds, and accurate MS/MS spectrum library of 3000 compounds.

Compatible with ChemStation and MassHunter software using Agilent personal compounds database (PCD) or PCD and library for fast implementation screening method, and screening the new chemical synthetic drugs.

Thermo Fisher spectrum [46]

Including Aldrich, forensic analysis, polymer, Raman, sigma biochemical, gas phase, and impurity spectrum.

A large number of spectral information of compounds is collected for query.

Metabolic enzymes in yeast LC/MS/MS MRM [47]

Database has 3584 pairs of MRM ions including 13C labeled isotope, containing the 1792 pairs of MRM ions of 498 peptides produced by enzymatic hydrolysis from 228 enzymes of budding yeast.

Can analyze the 228 kinds of primary metabolism related enzyme from enzymatic hydrolysis of the pancreatic polypeptide of budding yeast.

Smart MRM database of poison version [48]

This database covers 1200 MRM channels of 201 forensic and toxicology related compounds. These compounds include drug abuse, psychotropic drugs, pharmaceuticals, and pesticides. The database collected retention index of compound, MRM channel, collision energy, and ion ratio correlation information.

High selectivity detection based on MRM, automatically create best MRM method, and collect SCAN/MRM modes at the same time combined with “GC/MS database of poison version”.