Refining PeakDecoder Version 2
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Novel computational tools for processing multidimensional mass spectrometry (MS) data are necessary to enable deeper and automated detection and quantification of metabolites in complex backgrounds. Multidimensional MS data includes measurements from liquid chromatography (LC) and ion mobility spectrometry (IM) separations, and precursor and fragment ion spectra collected in data-independent acquisition (DIA) mode. PeakDecoder is an artificial intelligence (AI)-based software that enables automated interpretation of this kind of data to identify and quantify individual metabolites in complex mixtures. The goal of this project was to improve and re-implement PeakDecoder in a better suited programming language to enable its commercialization.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 3001898
- Report Number(s):
- PNNL--38307
- Country of Publication:
- United States
- Language:
- English
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