title: Automated toxicological screening reports of modified Agilent MSD Chemstation combined with Microsoft Visual Basic application programs.
abstract: Agilent GC-MS MSD Chemstation offers automated library search report for toxicological screening using total ion chromatogram (TIC) and mass spectroscopy in normal mode. Numerous peaks appear in the chromatogram of biological specimen such as blood or urine and often large migrating peaks obscure small target peaks, in addition, any target peaks of low abundance regularly give wrong library search result or low matching score. As a result, retention time and mass spectrum of all the peaks in the chromatogram have to be checked to see if they are relevant. These repeated actions are very tedious and time-consuming to toxicologists. MSD Chemstation software operates using a number of macro files which give commands and instructions on how to work on and extract data from the chromatogram and spectroscopy. These macro files are developed by the own compiler of the software. All the original macro files can be modified and new macro files can be added to the original software by users. To get more accurate results with more convenient method and to save time for data analysis, we developed new macro files for reports generation and inserted new menus in the Enhanced Data Analysis program. Toxicological screening reports generated by these new macro files are in text mode or graphic mode and these reports can be generated with three different automated subtraction options. Text reports have Brief mode and Full mode and graphic reports have the option with or without mass spectrum mode. Matched mass spectrum and matching score for detected compounds are printed in reports by modified library searching modules. We have also developed an independent application program named DrugMan. This program manages drug groups, lists and parameters that are in use in MSD Chemstation. The incorporation of DrugMan with modified macro modules provides a powerful tool for toxicological screening and save a lot of valuable time on toxicological work.
authors.affiliation: National Institute of Scientific Investigation, 331-1 Shinwol 7-dong, Yangcheun-gu, Seoul 158-707, South Korea. csk91@nisi.go.kr
authors.forename: Sanggil
authors.initials: S
authors.lastname: Choe
authors.forename: Suncheun
authors.initials: S
authors.lastname: Kim
authors.forename: Hyeyoung
authors.initials: H
authors.lastname: Choi
authors.forename: Hwakyoung
authors.initials: H
authors.lastname: Choi
authors.forename: Heesun
authors.initials: H
authors.lastname: Chung
authors.forename: Bangyeon
authors.initials: B
authors.lastname: Hwang
mesh_terms: D053593:Forensic Toxicology / Q000295:instrumentation*; D008401:Gas Chromatography-Mass Spectrometry; D006801:Humans; D012984:Software; D015813:Substance Abuse Detection / Q000295:instrumentation*