Jul
10
2015
 

Welcome to “MSforID“!

The Wiley Registry of Tandem Mass Spectral Data, MSforID is a database of tandem mass spectra allowing the identification of small molecules.

Due to the combination of a unique search algorithm and an advanced database structure, “MSforID” allows sensitive and specific identification of small molecules irrespective of the instrument used to generate the data.

Library entries were generated on a high-resolution instrument with electrospray ionization in positive and negative ion mode.

Posted by Herbert Oberacher in: MSforID | Keywords:
Jul
10
2015
 

Invitation to join the “MSforID” project

The “MSforID” library represents one of the most powerful tandem mass spectrometric libraries available. In a number of publications we have demonstrated its transferability, robustness and accuracy. At the current stage of development the library contains reference spectra from ~1200 compounds. The library covers illicite drugs, pharmaceutical compounds, pesticides and other small bioorganic molecules.  we intend to increase the number of library entries to provide a versatile tool for qualitative analysis. Accordingly, we cordially invite scientist to contribute to the “MSforID” project by either providing reference compounds or submitting reference spectra.  If you are interested please contact herbert.oberacher@i-med.ac.at.

Posted by Herbert Oberacher in: MSforID |
Jul
09
2015
 

Contributors I

Lipomed logo

We would like to thank the Lipomed AG (Arlesheim, Switzerland) for the generous support of our database project. 

Please use the link to get a list of lipomed compounds included in the ‘Wiley Registry of Tandem Mass Spectral Data‘.

Posted by Herbert Oberacher in: Contributors,MSforID,News |
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
07
2015
 

Publications

We have published 17 articles describing principles and applications of the MS/MS library:

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.

K. Arnhard, F. Pitterl, H. Oberacher. Applying ‘Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra’ (SWATH) for Systematic Toxicological Analysis with Liquid Chromatography – High-Resolution Tandem Mass Spectrometry. Analytical and Bioanalytical Chemistry, 407 (2015), 405-414.

F. Pitterl, S. Köb, J. Pitterle, B. Schubert, K. Libiseller, H. Oberacher. Comprehensive Systematic Toxicological Analysis of Human Body Fluids by Parallel LC/MS/MS and GC/MS Analysis. Toxichem Krimtech, 80 (2013), 228.

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: , ,
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 |

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