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: MSforID,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: MSforID,News |
May
05
2013
 

Publications

We have published 14 articles describing principles and applications of the tandem mass spectrometric library:

H. Oberacher. Applying Tandem Mass Spectral Libraries for Solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012. Metabolites, 3 (2013), 312-324.

H. Oberacher, G. Whitley, B. Berger, W. Weinmann. Testing an Alternative Search Algorithm for Compound Identification with the “Wiley Registry of Tandem Mass Spectral Data, MSforID”. Journal of Mass Spectrometry, 48 (2013), 497-504.

H. Oberacher, G. Whitley, B. Berger. Evaluation of the Sensitivity of the “Wiley Registry of Tandem Mass Spectral Data, MSforID” with the “NIST/NIH/EPA Mass Spectral Library”. Journal of Mass Spectrometry, 48 (2013), 487-496.

H. Oberacher, B. Schubert, K. Libiseller, A. Schweissgut.  Identification of Drugs and Toxicants in Human Body Fluids by LC-MS/MS under Data-dependent Acquisition Control and Automated Database Search. Analytica Chimica Acta, 770 (2013), 121-131.

P. Würtinger, H. Oberacher. Evaluation of the Performance of a Tandem Mass Spectral Library with Mass Spectral Data Extracted from Literature. Drug Testing and Analysis, 4 (2012), 235-241.

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. 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. Journal of Mass Spectrometry, 47 (2012), 263-270.

B. Schubert, H. Oberacher. Impact of Solvent Condititions on Separation and Detection of Basic Drugs by Micro Liquid Chromatography-Mass Spectrometry under Overloading Conditions. Journal of Chromatography A, 1218 (2011), 3413-3422.

H. Oberacher, S. Dresen, W. Weinmann. Quality Evaluation of Tandem Mass Spectral Libraries. Analytical and Bioanalytical Chemistry, 400 (2011), 2641-2648.

B. Beer, B. Schubert, A. Oberguggenberger, V. Meraner, M. Hubalek, H. Oberacher.  Development and Validation of a Liquid Chromatography-Tandem Mass Spectrometry Method for the Simultaneous Quantification of Tamoxifen, Anastrozole and Letrozole in Human Plasma and its Application to a Clinical Study. Analytical and Bioanalytical Chemistry, 398 (2010), 1791-1800. 

M. Pavlic, B. Schubert, K. Libiseller, H. Oberacher. Comprehensive Identification of Active Compounds in Tablets by Flow-injection Data-dependent Tandem Mass Spectrometry Combined with Library Search. Forensic Science International, 197 (2010), 40-47.

H. Oberacher, M. Pavlic, K. Libiseller, B. Schubert, R. Schuhmacher, M. Sulyok, F. Berthiller, E. Csaszar, H.C. Köfeler. On the Inter-instrument and the Inter-laboratory Transferability of a Tandem Mass Spectral Reference Library. 2. Optimization and Characterisation of the Search Algorithm. Journal of Mass Spectrometry, 44 (2009), 494-502.

H. Oberacher, M. Pavlic, K. Libiseller, B. Schubert, R. Schuhmacher, M. Sulyok, F. Berthiller, E. Csaszar, H.C. Köfeler. On the Inter-instrument and the Inter-laboratory Transferability of a Tandem Mass Spectral Reference Library. 1. Results of an Austrian Multicenter Study. Journal of Mass Spectrometry, 44 (2009), 485-493.

B. Schubert, M. Pavlic, K. Libiseller, H. Oberacher. Unraveling the Metabolic Transformation of Tetrazepam to Diazepam with Mass Spectrometric Methods. Analytical and Bioanalytical Chemistry, 392 (2008), 1299-1308.

M. Pavlic, K. Libiseller, H. Oberacher. The Combined Use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS for the Qualitative Analysis of Drugs. Analytical and Bioanalytical Chemistry, 386 (2006), 69-82.

Posted by Herbert Oberacher in: Publications | Keywords: , ,
Feb
12
2013
 

Contributors

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

Th. Krämer, M. Pötsch, A. Schwaninger, Department of Forensic Pharmacology and Toxicology, Institute of Forensic Medicine, University of Zurich, Zurich, Switzerland

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 |
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 |
Jun
14
2011
 

MSforID library published by Wiley

We proudly announce that the library is available from Wiley as “Wiley Registry of Tandem Mass Spectral Data, MSforID” (ISBN: 978-1-1180-3744-7).

Posted by Herbert Oberacher in: Library,News |
May
27
2011
 

Performance evaluation of the MSforID library

The manuscript “Quality Evaluation of Tandem Mass Spectral Libraries. (H. Oberacher, S. Dresen, W. Weinmann) has been published in Analytical and Bioanalytical Chemistry. In the paper the outstanding performance of the MSforID library in terms of accuracy, robustness, and transferability was demonstrated. Due to high scientific interest and excellent scientific content the paper was selected as “free hot article”.

Posted by Herbert Oberacher in: News |

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