Wisconsin Alumni Research Foundation

Derek James Bailey

Joshua J Coon

Michael S Westphall

Graeme C McAlister

Nicholas William Kwiecien

The invention provides methods, systems and algorithms for identifying high-resolution mass spectra. In some embodiments, an analyte is ionized and analyzed using high-resolution mass spectrometry (MS) at high mass accuracy (such as &#x2264;75 ppm or &#x2264;30 ppm) and the obtained mass spectra are matched with one or more prospective candidate molecules or chemical formulas. The invention provide, for example, methods and systems wherein the possible fragments that can be generated from the candidate molecules or chemical formulas are determined as well as the masses of each of these fragments. The invention provide, for example, methods and systems wherein the high-resolution mass spectra are then compared with the calculated fragment masses for each of the candidate molecules or chemical formula, and the portion of the high-resolution mass spectra that corresponds or can be explained by the calculated fragment masses is determined.

High mass accuracy filtering for improved spectral matching of high-resolution gas chromatography-mass spectrometry data against unit-resolution reference databases

A method of identifying a related peak set from MS1 spectra data is provided. An intensity peak is selected from MS1 spectra data generated for a sample by a tandem mass spectrometer. A peak location is identified for the selected intensity peak. An intensity score is calculated from the MS1 spectra data for each of a plurality of possible related peak locations based on an intensity value associated with each of the plurality of possible related peak locations. Whether or not any of the plurality of possible related peak locations forms a related peak set is determined based on the calculated intensity score for each of the plurality of possible related peak locations.

Identification of related peptides for mass spectrometry processing

Described herein are mass spectrometry systems and methods which utilize a dynamic a new data acquisition/instrument control methodology. These systems and methods employ novel artificial intelligence algorithms to greatly increase quantitative and/or identification accuracy during data acquisition. In an embodiment, the algorithms can adapt the instrument methods and systems during data acquisition to direct data acquisition resources to increase quantitative or identification accuracy of target analytes, such as proteins, peptides, and peptide fragments.

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Madison, WI, United States of America

Derek James Bailey