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.
[Read More]“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, “The Wiley Registry of Tandem Mass Spectral Data, MSforID” allows sensitive and specific identification of small molecules
A unique feature of the database represents its robustness. Reliable compound identification is enabled with fragment ion mass spectral data from almost all kind of mass spectromtric instrumentation.
Library entries were generated on a high-resolution instrument with electrospray ionization in positive and negative ion mode.
Library entries are also listed on the U.S. Environmental Protection Agency’s (EPA) web-based CompTox Chemistry Dashboard.
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.
[Read More]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.
[Read More]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.
[Read More]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.
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