Nov
10
2016
 

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:
Nov
10
2016
 

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 |
Nov
09
2016
 

Reliable compound Identification with Low Resolution MS/MS

F. Pitterl, S. Köb, J. Pitterle, J. Steger, H. Oberacher. Applying Low-Resolution Tandem Mass Spectrometry with Subsequent Library Search for Reliable Compound Identification in Systematic Toxicological Analysis. LCGC, 29 (2016), 419-427.

In this publication, we demonstrate the successful application of low-resolution MS/MS for non-targeted LC/MS/MS-based compound identification in forensic toxicology.

Posted by Herbert Oberacher in: MSforID,News |
Nov
09
2016
 

Another Review Article

H. Oberacher, K. Arnhard. Current Status of Non-targeted Liquid Chromatography-Tandem Mass Spectrometry in Forensic Toxicology. Trends in Analytical Chemistry, 84 (2016), 94-105.

This is another review describing the usefulness of tandem mass spectral libraries for compound identification in forensic toxixology.

 

Posted by Herbert Oberacher in: MSforID,News |
Oct
30
2016
 

Publications

We have published 21 articles describing principles and applications of the MS/MS library:

H. Oberacher, K. Arnhard. Current Status of Non-targeted Liquid Chromatography-Tandem Mass Spectrometry in Forensic Toxicology. Trends in Analytical Chemistry, 84 (2016), 94-105.

F. Pitterl, S. Köb, J. Pitterle, J. Steger, H. Oberacher. Applying Low-Resolution Tandem Mass Spectrometry with Subsequent Library Search for Reliable Compound Identification in Systematic Toxicological Analysis. LCGC, 29 (2016), 419-427.

J. Steger, K. Arnhard, S. Haslacher, K. Geiger, K. Singer, M. Schlapp, F. Pitterl, H. Oberacher. Successful Adaption of a Forensic Toxicological Screening Workflow Employing Non-targeted Liquid Chromatography-Tandem Mass Spectrometry to Water Analysis. Electrophoresis, 37 (2016), 1085-1094.

H. Oberacher, K. Arnhard. Compound Identification in Forensic Toxicological Analysis with Untargeted LC/MS-based Techniques. Bioanalysis, 7 (2015) 2825-2840

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: , ,
Feb
14
2016
 

Article in local newspaper

The “Tiroler Tageszeitung” has published an article about the very succesful local “drug checking” initiative. We are part of the team and apply the tandem mass spectral library for compound identification.

Here is the link to the article.

Posted by Herbert Oberacher in: MSforID,News |
Feb
12
2016
 

Application of the database to water analysis

J. Steger, K. Arnhard, S. Haslacher, K. Geiger, K. Singer, M. Schlapp, F. Pitterl, H. Oberacher Successful Adaption of a Forensic Toxicological Screening Workflow Employing Non-targeted Liquid Chromatography-Tandem Mass Spectrometry to Water Analysis. Electrophoresis, 37 (2016), 1085-1094.

We have succesfully applied our non-targeted LC-MS/MS workflow to compound identification in water samples.

Posted by Herbert Oberacher in: MSforID,News |
Nov
26
2015
 

Review article on compound identification with non-targeted LC-MS techniques

H. Oberacher, K. Arnhard. Compound Identification in Forensic Toxicological Analysis with Untargeted LC/MS-based Techniques. Bioanalysis, 7 (2015) 2825-2840

In this review, we provide a comprehensive overview on the current stage of development of untargeted LC-MS techniques used for systematic toxicological analysis in forensic toxicology.

 

Posted by Herbert Oberacher in: MSforID,News |
Oct
24
2015
 

FREE Webinar

Please join me for this FREE Webinar on November 10th at 10 am (EST) or after on demand.

Link: https://www.brighttalk.com/webcast/12771/177921

 

Oberacher image

 

I will give an overview on our efforts towards the development of a reliable, robust, and transferable tandem mass spectral database, and how such a database can successfully be implemented in workflows for comprehensive drug Analysis.

Posted by Herbert Oberacher in: MSforID,News |
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 |

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