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DSSTox Calculated Collision Cross Section for Ion Mobility Mass Spectrometry File
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posted on 2018-09-26, 16:08 authored by EPA's National Center for Computational ToxicologyCalculated Collision Cross Sections for the protonated, deprotonated, and sodiated adducts of DSSTox compounds. Calculations were performed as described in Colby et al. 2018 (https://arxiv.org/abs/1809.08378) and CCS calculations for more datasets, such as the HMDB, are available here (https://metabolomics.pnnl.gov/).
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