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Nowadays, more than 700 compounds are being monitored by official organisms, some of which have been recently identified in seizures and\/or intoxication cases. Toxicological analysis plays a pivotal role in NPS research. A comprehensive investigation on NPS, from the first identification of a novel substance until its detection in drug users to help in diagnostics and medical treatment, requires the use of a wide variety of instruments and analytical strategies. This paper illustrates the key role of mass spectrometry (MS) along a comprehensive investigation on NPS. The synthetic cannabinoid XLR\u201011 and the synthetic cathinone 5\u2010PPDi have been chosen as representative substances of the most consumed NPS families. Moreover, both compounds have been investigated at our laboratory in different stages of the three\u2010step strategy considered in this article. The initial identification and characterisation of the compound in consumption products, the first reported metabolic pathway and the development of analytical methodologies for its determination (and\/or their metabolites) in different toxicological samples are described. The analytical strategies and MS instruments are briefly discussed to show the reader the possibilities that MS instrumentation offer to analytical scientists. This publication aims to be a starting point for those interested on the NPS research field from an analytical chemistry point of view.<\/jats:p>","DOI":"10.1002\/jms.4673","type":"journal-article","created":{"date-parts":[[2021,6,17]],"date-time":"2021-06-17T00:02:45Z","timestamp":1623888165000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["The key role of mass spectrometry in comprehensive research on new psychoactive substances"],"prefix":"10.1002","volume":"56","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2918-227X","authenticated-orcid":false,"given":"David","family":"Fabregat\u2010Safont","sequence":"first","affiliation":[{"name":"Environmental and Public Health Analytical Chemistry, Research Institute for Pesticides and Water University Jaume I  Avda. 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