Sentence examples for mass spectral database from inspiring English sources
In addition, to determine possible chemical causes of resistance, hexane extracts were analyzed at day 90 by gas chromatography/mass spectrometry and the major peaks identified by a mass spectral database using similarity index.
Through comparing the TIC with NIST mass spectral database, probable compound for each peaks were identified.
Mass spectra of newly identified compounds will feed the community-driven, open-access, accurate mass spectral database MassBank [29] maintained by NORMAN.
By comparing the TIC chromatograms of PFr, PFo and PCa with NIST mass spectral database as well as spectral data and retention indices from the literature [12, 20, 21, 27, 28], probable compounds of certain peaks were identified and listed in Table 4.
These include ECHA Infocards (https://echa.europa.eu/substance-information/-/substanceinfo/100.016.017 ) [115], the mzCloud mass spectral database (https://www.mzcloud.org/compound/Reference/42 ) [116], the Comparative Toxicogenomics Database (http://ctdbase.org/detail.go?type=chem&acc=D001280 ) [117] and NIOSH Chemical Safety Cards (https://www.cdc.gov/niosh/ipcsneng/neng0099.html) [118].
Amongst other information, the Human Metabolome Database (HMDB [3]) contains ∼9,400 spectra of small molecule metabolites found in the human body, the Madison-Qingdao Metabolomics Consortium Database (MMCD [4]) contains empirical NMR data for ∼20,300 metabolites, and MassBank [5], a high-quality mass spectral database, has over 40,800 mass spectra.
Overall, tandem mass spectral databases cover less than one per cent of the compound space that is covered in Chemspider or PubChem with 50 to 90 million compounds, respectively.
The absence of comprehensive mass spectral databases for plant metabolites complicated compound identification.
To further aid in metabolite identification, the spectra can be compared to mass spectral databases.
Compounds identified at a match quality of ≥90 % against the mass spectral databases are reliably identified.
This result showed that MS2Analyzer is especially useful for novel compound species that are not covered in tandem mass spectral databases yet.
