Jul
08
2015
 

Drug identification with a portable mass spectrometer

We proudly announce that our library was succesfully combined with a portable tandem mass spectrometer to identify illicit drugs.

Spectra were generated by Prof. Mulligan’s Group.

More Information is provided in

A.E. O’Leary, H. Oberacher, S.E. Hall, C.C. Mulligan. Combining a Portable Tandem Mass Spectrometer with Automated Library Searching – An Important Step Towards Streamlined, On-Site Identification of Forensic Evidence. Analytical Methods, 7 (2015), 3331-3339.

 

Cover for the April 15th issue of Analytical Methods

Posted by Herbert Oberacher in: News |
Jul
06
2015
 

Contributors II

We would like to thank the following disdinguished scientists for their valuable input to develeopment and validation of our library: 

U. Griesser, Institute of Pharmacy, University of Innsbruck, Innsbruck, Austria

P.J. Oefner, K. Dettmer, Institut für Funktionelle Genomik, Universität Regensburg, Regensburg, Germany

G. Gmeiner, Chemical Analytics, Seibersdorf Labor GmbH, Seibersdorf, Austria

W. Weinmann, S. Dresen, Institute of Forensic Medicine, University of Bern, Bern, Switzerland, and Institute of Forensic Medicine, FreiburgUniversity Medical Centre, Freiburg, Germany

Th. Letzel, B. Poschner, S. Grosse, Competence Pool Weihenstephan, TU Munich, Germany

B.R. Steele, E. Siapi, F. Pitterl, Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, Athens, Greek

J.L. Josephs, S.A. Chacko, Department of Biotransformation, MSPCO, Bristol-Myers Squibb Research and Development, Hopewell, NJ, USA

F. Tagliaro, R. Gottardo, Unit of Forensic Medicine, Department Public Health and Community Medicine, University of Verona, Italy

R. Schuhmacher, M. Sulyok, F. Berthiller, Department IFA-Tulln, University of Natural Resources and Applied Life Sciences, Vienna, Austria

E. Csaszar, Max F. Perutz Laboratories, Vienna Biocenter, Department of Biochemistry, University Vienna, Vienna, Austria

H.C. Köfeler, Center for Medical Research, Medical University of Graz, Graz, Austria

G. Lorbeer, Österreichisches Umweltbundesamt, Vienna, Austria

G. Whitley, John Wiley & Sons, Hoboken, NJ, USA

B. Berger, Wiley-VCH Verlag, Weinheim, Germany

Posted by Herbert Oberacher in: Contributors,MSforID,News |
Nov
25
2014
 

SWATH

The manuscript Applying ‘Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra’ (SWATH) for Systematic Toxicological Analysis with Liquid Chromatography – High-Resolution Tandem Mass Spectrometry (K. Arnhard, F. Pitterl, H. Oberacher) has been published in Analytical and Bioanalytical Chemistry. The library was implemented as identification tool in LC/MS-based systematic toxicological analysis. SWATH was used as acquisition method to acquire high-resolution tandem mass spectra.

Posted by Herbert Oberacher in: News |
Mar
25
2014
 

STA with a low-resolution instrument

The manuscript Comprehensive Systematic Toxicological Analysis of Human Body Fluids by Parallel LC/MS/MS and GC/MS Analysis (F. Pitterl, S. Köb, J. Pitterle, B. Schubert, K. Libiseller, H. Oberacher) has been published in Toxichem Krimtech. The library was implemented as identification tool in LC/MS-based systematic toxicological analysis. A low-resultion instrument (QTRAP 3200, AB Sciex) was succesfully used for LC/MS analysis.

Posted by Herbert Oberacher in: News |
May
06
2013
 

Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012

The manuscript “Applying Tandem Mass Spectral Libraries for Solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012.” (H. Oberacher) has been published in Metabolites. In this paper possibilities and limitations of library search for the identification of unknown compounds are discussed.

Posted by Herbert Oberacher in: News |
May
06
2013
 

Cross-validation study with the MS/MS library part of the “NIST/NIH/EPA Mass Spectral Library”

The manuscripts Evaluation of the Sensitivity of the “Wiley Registry of Tandem Mass Spectral Data, MSforID” with the “NIST/NIH/EPA Mass Spectral Library” (H. Oberacher, G. Whitley, B. Berger) and Testing an Alternative Search Algorithm for Compound Identification with the “Wiley Registry of Tandem Mass Spectral Data, MSforID” (H. Oberacher, G. Whitley, B. Berger, W. Weinmann) have been published in Journal of Mass Spectrometry. In these papers the results of different performance tests are summarized.

Posted by Herbert Oberacher in: News |
Feb
12
2013
 

Systematic toxicological analysis

The manuscript Identification of Drugs and Toxicants in Human Body Fluids by LC-MS/MS under Data-dependent Acquisition Control and Automated Database Search. (H. Oberacher, B. Schubert, K. Libiseller, A. Schweissgut) has been published in Analytica Chimica Acta. The library was implemented as identification tool in LC/MS-based systematic toxicological analysis.

Posted by Herbert Oberacher in: News |
Apr
13
2012
 

Validation of the library with published spectra

The manuscript Evaluation of the Performance of a Tandem Mass Spectral Library with Mass Spectral Data Extracted from Literature. (P. Würtinger, H. Oberacher) has been published in Drug Testing and Analysis. In the paper we have demonstrated with spectra extracted from publications that library enables reliable identification of compounds.

Posted by Herbert Oberacher in: News |
Apr
13
2012
 

New paper on the transferability of the library

The manuscript “On the Inter-instrument and the Inter-laboratory Transferability of a Tandem Mass Spectral Reference Library. 3. Focus on Ion Trap and Up-front CID. (H. Oberacher, F. Pitterl, E. Siapi, B. R. Steele, T. Letzel, S. Grosse, B. Poschner, F. Tagliaro, R. Gottardo, S. A. Chacko, J. L. Josephs) has been published in Journal of Mass Spectrometry. In the paper we have demonstrated with spectra obtained from ion trap and up-front CID instruments that the library represents a reliable and robust identification tool.

Posted by Herbert Oberacher in: News |
Oct
05
2011
 

Pittcon-Wiley Online Symposium

Part of the Pittcon-Wiley Online Symposium on Advancing Bioanalysis (Oktober 12, 2011), Herbert Oberacher will have a talk on “Principles and Applications of the Wiley Registry Tandem Mass Spectral Data”.

 

Posted by Herbert Oberacher in: News |

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