I have been identifying metabolites by accurate mass search on Metlin (website), and combing Massbank and HMDB if there's no spectra in Metlin.
Is anyone using NIST libraries? Is it possible to purchase the library from NIST and convert it into a format that can be read by AB Sciex's PeakView? The idea is to run some untargeted metabolomics experiment and have the software run an automatic library search.
AMDIS can do this once you convert your .wiff files from ABSciex instruments into mzMXL using MS Convert or Mass++. You want to search MS/MS libraries from NIST, right ? (and not the GC-MS Library in NIST!? because you are searching ESI -spectra and NOT EI spectra in NIST Lib!). The best people to answer "if PeakView can read NIST or other Libraries" would be ABSciex Tech. support team who are very help and good, esp. Ms. Song!
Another option is the Mass Spec Metabolite Library of Standards from IROA Technologies that comes with peak picking software. MSMLS is used to provide retention times and spectra for key metabolic compounds, optimize mass spectrometry analytical protocols, and qualify and quantify mass spectrometry sensitivity and detection limits.
•619 unique small metabolic compounds
•5 µg dried compound, 96-well format
•Descriptors: MF, CAS, METLIN ID, ChEBI
•Peak picking MSMLS Discovery™ software!
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