You are here:
Using Predicted Spectral Libraries to Increase Exposome Coverage in Non-Targeted Analysis Workflows (2018 ASMS)
Citation:
Chao, A., H. Al-Ghoul, R. Singh, A. McEachran, I. Balabin, T. Cathey, A. Williams, E. Ulrich, AND J. Sobus. Using Predicted Spectral Libraries to Increase Exposome Coverage in Non-Targeted Analysis Workflows (2018 ASMS). 2018 ASMS Annual Meeting, Pacific Grove, CA, June 03 - 07, 2018.
Impact/Purpose:
Presented at the 2018 ASMS Annual Meeting (San Diego, CA., June 3-7, 2018).
Description:
Every year, new chemicals are produced, consumed and disposed of. The ever increasing exposome includes constituents that may have deleterious effects on humans, with exposures often occurring before risk is recognized. Needs therefore exist for non-targeted analysis (NTA) methods that can identify what is present in exposure samples, which can be combined with toxicity information to proactively assess health risks. Current methods utilize high resolution MS with reference MS/MS matching for compound identification, but are limited by the number of compounds with spectral data. To fill this gap, in silico predicted spectra can be used to significantly increase coverage for NTA workflows.