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Software Assisted Data Mining Strategies to Identify Metabolites of New Psychoactive Substances with LC-QTOF MS |
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• Mass-MetaSite™ software and the described workflow proved to be a suitable, less laborious and time consuming procedure compared to manual data evaluation.
• The described approach can be helpful for updating screening methods with metabolite information.
• Having metabolites included in screening methods is necessary when dealing with analytes that are extensively metabolized such as synthetic cannabinoids.
• Identification of metabolites along with parent compounds can serve as a plausibility check and may help in estimating the time of the last drug uptake.