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DSSTox Calculated Collision Cross Section for Ion Mobility Mass Spectrometry File
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
Calculated 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/).