Database for targeted drug screening with Liquid Chromatography - Time-Of-Flight Mass Spectrometry, (LC-TOFMS)
Abstract: Today there are no fully general analytical techniques available for detection and confirmation of known and unknown substances in toxicological screening, further tools are therefore needed. The development of mass spectrometry with time-of-flight (TOF) detection is promising but there are still areas to be further developed and evaluated, both instrumentation and applications. During 2009 The National Board of Forensic Medicine-Department of Forensic Genetics and Forensic Toxicology, (RMV) started cooperation with the instrumentation company Waters (Manchester, UK) and the Department of Clinical Pharmacology (KI, Solna) evaluating a new TOF-instrument for toxicological screening. My assignment as a part of this project has been to create a limited and relevant database of drugs and toxics in Excel, including monoisotopic mass, used when screening for pharmaceutical substances and their metabolites most probable to be found in Swedish autopsy material. A limited database has been developed based on information from several sources, it ended up in 875 analytes and metabolites. A limited but complete database is more reliable in practise than a big database, by means of a lower frequency of isobars and more information included (e.g. retention time from liquid chromatography) making analysis faster. Commercial databases are generally theoretical, lacking information about for example retention time that often is an important criterion for identification.
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