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The comparison of the MS fragmentation pattern with those of pure compounds and mass spectrum database search was performed by using the National Institute of Standards and Technology NISTT) MS spectral database (version 2005).
The peaks were then tentatively identified from their retention characteristics and mass fragmentation patterns by using NIST mass spectrum database.
The taxadiene was analyzed according to NIST98 and WILEY7.0 mass spectrum database, by comparison to a nonadecane (Sigma) internal standard (1 μg/mL), to estimate total taxadiene content.
The single protein on SDS-PAGE was cut out from the gel and used for LC-ESI-MS/MS analysis of mass spectrum database by using Mascot v1.8 program.
The mass peaks of 1285.6 and 1432.2 were both identified as histatin-3 by matching these peaks to the mass spectrum database of Bioyong Technologies Inc. histatin-3 belong to the histatin family which are a class of peptides named according to their high histidine content [ 21] that were identified in human saliva approximately 30 years ago [ 32, 33].
Using the NIST 2008 mass spectrum database, 17 endogenous metabolite peaks were identified and compared to the control group; the level of alanine, d-ribose, tetradecanoic acid, L-aspartic acid, pentanedioic acid, cholesterol, acetate, and oleic acid in the urine of H2S-poisoned rats reduced (P < 0.05), while the level of glycine, d-mannose, arabinofuranose, and propanoic acid increased (P < 0.05).
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Because of the limited scope of metabolite mass spectrum databases and the conservative identification cutoff we employ in data processing, some of the unannotated analytes may be endogenous metabolites that have not yet had a mass spectrum deposited in a database, or their mass spectral similarities to library spectra may fall under our conservative naming cutoff.
These gaps include a comprehensive compilation of tools and approaches in EDA for scientists and practitioners, a common mass spectra database particularly for LC-MS/MS data, and interdisciplinary-trained young scientists in the field of EDA.
Compound identification is tentative and based on correlation with a mass spectra database.
The components of the oils were identified based on the comparison of their retention indices and mass spectra with the standards, the Wiley 275 Library of Mass Spectra database (Wiley, New York) of the GC/MS system and published data [ 19- 21].
The identification of a metabolite is based on National Institute of Standards and Technology (NIST08) mass spectra database according to the match of masses (m/z) between the interested peak's fragmentation pattern and that from the standard database.
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