Does anyone know of any mass spectral libraries similar to the Wiley Registry/NIST, but with high resolution data? Or a web-based database (such as Chemspider), but with GC-HRMS (EI) data?
Nothing comes to my knowledge, except NIST 2014 for GC-MS data sets.
If you have HRMS data you don´t need a library it is easy to define the structure from HRMS data. If you can perform MS MS analysis in your instrument it is easier
Thank you, Bruce! This is pretty close to what I was looking for. Humberto, I agree with you for one compound, but for non-targeted screening, having a database at your disposal helps.
Alin, it all depends on your instrument vendor. I think each vendor selling a GCHRMS instrument that is suitable for a non-target screening can supply some libraries, i.e. Agilent is selling GCHRMS library/database with pesticides and based on the experience from the LCHRMS world I would assume that Thermo will soon be selling databases produced with their GC Orbitrap.
Mr.Ionas,
It hasn't free of charge on-line version. But as Mr. Gomez-Ruiz has pointed out, you do not need such as databases. By MS/MS (extended to MSn) the structure is unambiguously determined on the base on isotopic shapes (m/z and intensities). Maximum, if the structure is so complex to use isotope labeled technique.
You need some of soft - ionization ones such as for example ESI or MALDI. The patterns are highly reproducible and thus for structural analysis with variations in the experimental conditions provide more reliable information.
Looking for reference mass spectra ? A whole searchable database of mass spectra of pure species of atmospheric interest (molecule and dervivatives) is available for download at the EUROCHAMP datacenter. Check out : https://data.eurochamp.org/data-access/mass-spectra/ … #GCMS #RealTimeChem #atmoschem
Dear Ms. Ivanova,
I agree with you that this approach can be used for one compound. But what I wanted to do when I asked this is use it for many, in batches of many samples.
Dear Dr. Doussin, Dear Jean-Francois,
Thank you for the information, I tried it and don't seem to get any results for any search parameters. Perhaps it has something to do with my browser (Google Chrome).
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