Prof. Hans H. Maurer of University of Saarland Annotating New LC-MS Library of Drugs, Poisons and their Metabolites with SmileMS

Published: Aug 24, 2010

GENEVA, Switzerland/ August 24, 2010 - Will the gold standard GC-MS library of potentially harmful substances have a new contemporary? A discussion at a conference in mid 2009 sparked off a collaboration to test and further develop the new small molecule identification software SmileMS for identification of drugs, poisons and their metabolites in biosamples using the newly developed LC-MS library.

When Professor Denis Hochstrasser, Head of the Department of Genetic and Laboratory Medicine at HUG, mentioned the software platform which Geneva Bioinformatics (GeneBio) SA were developing to the renowned Professor Hans Maurer, Head of the Department of Experimental and Clinical Toxicology at the Saarland University, Germany, Maurer immediately saw the advantages that SmileMS proposed.

Professor Maurer had begun work on a project to generate the first metabolites-containing LC-MS library of drugs and poisons using the ThermoFisher linear ion trap LXQ MS. He wanted to test the LC-MS approach and compare it with the well-established GC-MS techniques to provide a complementary method. Meanwhile, GeneBio had been developing SmileMS, its tandem mass spectra library search software for LC-MS data, compatible with multiple LC-MS/MS libraries and instruments from the major MS vendors. SmileMS is able to identify compounds, including metabolites, with a high level of confidence supporting the research and creation of MS libraries.

GeneBio and Professor Maurer share an extensive experience of mass spectrometry. GeneBio was founded in 1997 and has developed software for mass spectrometry in proteomics and small molecules applications. Hans Maurer has been renowned in the field since the 1980s for his part in the development first Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants, and Their Metabolites.

First, Professor Maurer began evaluating SmileMS identifications against the new library. His research team with Dirk K. Wissenbach, Markus R. Meyer and Armin A. Weber was interested in comparing the results obtained with SmileMS, ThermoFisher screening software (ToxID) and GC-MS results.

After a year of intensive testing, Professor Maurer announced that the results from SmileMS were very positive with the ThermoFisher instrument. "We are pleased with the results. SmileMS shows good performances for targeted and untargeted identification," reported Professor Maurer. "We are therefore able to use SmileMS for library-based LC-MS screening."

Nasri Nahas, CEO of GeneBio, has been particularly delighted by this joint project. "To have this collaboration with a major opinion leader in the field of mass spectrometry such as Professor Maurer has been an important milestone in the development of SmileMS for clinical and forensic toxicology applications." He went on to explain, "This collaboration has shown that the software has the necessary robustness and versatility that are crucial to the reputation of one of the world's foremost toxicologists."

As for the future of the Maurer Drugs, Poisons and Metabolites LC-MS Library, there may be another industry-standard in the making.

More information: About SmileMS:

Visit the GeneBio booth #F3 at the TIAFT-GTFCh Conference, attend the oral presentation from Professor Maurer's co-workers and view posters:

TIAFT (International Association of Forensic Toxicologists), Bonn, Germany: Aug. 29 - Sep. 2, 2010

Oral: O-87 Metabolite-based LC-MS urine screening using Linear Ion Trap technology, exemplified for antidepressants; Dirk K. Wissenbach, Daniela Remane, Markus R. Meyer, Hans H. Maurer.

Posters: P-196. Optimizing library search performances for LC-MSMS: SmileMS to cope with spectral variability and instrumentation heterogeneity Pierre-Alain Binz, Roman Mylonas, Yann Mauron, Annette Jordan, Bernard Favrat, Marc Augsburger, Alexandre Masselot, Nicolas Budin. P-194. Development of an automated MS-based screening procedure for clinical and forensic toxicology Jürgen Kempf, Susanne Vogt, Sebastian Götz, Birgit Schneider, Petra Decker, Anna Sandhaas, Wolfgang Weinmann, Carsten Baessmann.

About Professor Hans Maurer: full Professor of Pharmacology & Toxicology at the Faculty of Medicine and at the Faculty of Pharmacy, University of Saarland, since 1992. He is head of the Department of Experimental and Clinical Toxicology. His main two areas of research are analytical toxicology (GC-MS, LC-MS of drugs, poisons and their metabolites) and in-vitro and in-vivo metabolism (phase I and phase II, isoenzyme identification, pharmacogenetics). He has published extensively in both areas (besides original papers, reviews and proceedings, handbooks and computer databanks on GC-MS).

Geneva Bioinformatics (GeneBio) SA is a leading bioinformatics company providing the life sciences community with world-class software that bridges the gap between information gathering and knowledge generation.

Source: Catherine Noyes Marketing Manager, GeneBio email: Tel. +41.22.702.99.00

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