Dataset associated to "Enhanced database creation with in silico workflows for suspect screening of unknown tebuconazole transformation products in environmental samples by UHPLC-HRMS"
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3 août 2022
- doi: 10.57745/Y3JLTV
Mots-clés
Chemistry Earth and Environmental Sciences database suspect screening transformation products in silico predictorsSujets proches
Products, Manufactured Manufactured goods Products Manufactured products Biblical cosmogonyCiter ce document
Kevin ROCCO et al., « Dataset associated to "Enhanced database creation with in silico workflows for suspect screening of unknown tebuconazole transformation products in environmental samples by UHPLC-HRMS" », Recherche Data Gouv, ID : 10.57745/Y3JLTV
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Résumé
This dataset gather data files and script that are related to the creation of a database for suspect screening analysis of 291 transformation products (TPs) of tebuconazole, assisted by in silico workflows. There are several types of files: (1) The enhance created database itself, in .csv format ; (2) All structures of TPs of the database in one file, in the in .sdf format ; (3) Structure of each TPs of the database in differents .mol files, compressed in a .zip file. ; (4) A compilation of the scripts used for the database creation, in .rmd format.