Extractables & Leachables :: November 6-8, 2018 :: ACD/Labs
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Extractables & Leachables

November 6-8, 2018
Amba Hotel Marble Arch, London, UK

Poster Schedule

Automated Deformulation of LC/MS and GC/MS Data through Database Searching
Peter Russell, Anne Marie Smith, Richard Lee, Artsiom Piatrouski, Andrey Paramonov, Vitaly Lashin

Abstract: Updates to ACD/Labs' GC and LC/MS deconvolution workflow, that searches mass spectral and structural databases to accelerate structure identification of complex datasets, are presented.

Known GC/MS and LC/MS samples were analyzed using the IntelliXtract 2.0 algorithm in ACD/MS Workbook Suite, and first searched against databases of EI MS1 and MS2 spectra, respectively (Step 1). Subsequently, the ACD/MS Structure ID add-on was used to identify a LC/MS component that was poorly characterized, through screening structural databases by its suggested molecular formulae (Step 2).

Spectral searching (Step 1) populated the MS Workbook Suite table of components with the top database hit for each peak. The algorithm annotated MS spectra, and listed possible fragment and adduct ions. Molecular formula searching (Step 2) produced an extensive initial list of structure candidates for the remaining component. These were filtered by known molecular fragments to achieve a manageable number for manual review, and the top database hit identified.

Ultimately, this updated workflow accelerates structure identification by presenting an extensive, unbiased, and relevant list of candidates to researchers.