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The pH dependence of chemical shifts and <jats:italic>J<\/jats:italic> couplings was parameterized using Henderson\u2013Hasselbalch\u2010based functions using dichloromethane as additional shift reference in TSP\u2010<jats:italic>d<\/jats:italic><jats:sub>4<\/jats:sub> referenced spectra. The resulting parameters allowed calculation of precise chemical shifts and <jats:italic>J<\/jats:italic> coupling constants in arbitrary pH conditions. The validity of the obtained spin system definitions and parameters as a source of quantum mechanically simulated reference data in chemical verification analysis is demonstrated.<\/jats:p>","DOI":"10.1002\/mrc.5090","type":"journal-article","created":{"date-parts":[[2020,9,8]],"date-time":"2020-09-08T09:03:30Z","timestamp":1599555810000},"page":"117-137","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Quantum mechanical reference spectrum simulation for precursors and degradation products of chemicals relevant to the Chemical Weapons Convention"],"prefix":"10.1002","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7552-3813","authenticated-orcid":false,"given":"Harri","family":"Koskela","sequence":"first","affiliation":[{"name":"VERIFIN, Department of Chemistry University of Helsinki  Helsinki Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3478-2747","authenticated-orcid":false,"given":"Samir F. de A.","family":"Cavalcante","sequence":"additional","affiliation":[{"name":"Brazilian Army Institute of CBRN Defense (IDQBRN)  Rio de Janeiro Brazil"},{"name":"Walter Mors Institute of Research on Natural Products (IPPN) Federal University of Rio de Janeiro (UFRJ)  Rio de Janeiro Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Samim","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Bangladesh Council of Scientific and Industrial Research (BCSIR)  Dhaka Bangladesh"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paula","family":"Vanninen","sequence":"additional","affiliation":[{"name":"VERIFIN, Department of Chemistry University of Helsinki  Helsinki Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,9,8]]},"reference":[{"key":"e_1_2_6_2_1","unstructured":"Organisation for the prohibition of chemical weapons headquarters Johan de Wittlaan 32 2517 JR The Hague The Netherlands.http:\/\/www.opcw.org[6 July 2020]"},{"key":"e_1_2_6_3_1","unstructured":"Convention on the prohibition of the development production stockpiling and use of chemical weapons and on their destruction.http:\/\/www.opcw.org\/chemical-weapons-convention\/[6 July 2020]"},{"key":"e_1_2_6_4_1","unstructured":"Work instruction for the reporting of the results of OPCW Proficiency Tests QDOC\/LAB\/WI\/PT04 Issue No. 2 Revision No. 2 1 April 2016."},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.4604"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2364(91)90248-R"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100130a013"},{"key":"e_1_2_6_8_1","unstructured":"TopSpin 4.0.2 (Daisy module) Bruker Biospin Germany; MestReNova (Spin Simulation module) Mestrelab Research SL Spain; PERCH spectral simulation program version 2013.1 SA PERCH Solutions Ltd. 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