Despite the increasing use of modern high resolution mass spectrometers, toxicological analysis is hindered by an inability to identify detected compounds effectively. We will present an advanced computational and database framework leading to the much anticipated increase in coverage of toxicologically relevant compounds and their transformation products, taking into account all the important experimental and calculated information necessary for efficient and reliable identifications. Those methods are exploiting combination of library searching methods, both spectral (mzCloud) and structural (PubChem, ChemSpider), with computational techniques like quantum chemical methods, precursor ion fingerprinting, fragment ion search and others.
Robert Mistrik, HighChem, earned a masters degree in chemistry from the Slovak Technical University, Bratislava, Slovakia and a Ph.D. from the University of Vienna, Austria. He held a postdoctoral position at the National Institute of Standards and Technology (NIST), Gaithersburg, MD, USA. He is the creator of Mass Frontier, a software for processing and interpreting mass spectral data in which the spectral tree concept was introduced. In 2009, he was awarded the Head of the Year prize, a national award for exceptional achievements in science and technology. Currently, he is leading the m/z Cloud initiative that is a collaborative effort with Thermo Fisher Scientific to build a comprehensive spectral trees library for identification, confirmation, and quantification of thousands of compounds. The High-Resolution Accurate-Mass MS/MS Spectral Libraries for use with Thermo Scientific™ Q Exactive™ Quadrupole-Orbitrap Mass Spectrometer systems can be continually updated from the ever expanding mzCloud™ online repository and customized with lab-specific compounds and spectra.
For research use only. Not for use in diagnostic procedures.
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