Toward an integrated machine Learning model of a proteomics experiment
| Autor: | Benjamin A. Neely, Viktoria Dorfer, Lennart Martens, Isabell Bludau, Robbin Bouwmeester, Sven Degroeve, Eric W. Deutsch, Siegfried Gessulat, Lukas Käll, Pawel Palczynski, Samuel H. Payne, Tobias Greisager Rehfeldt, Tobias Schmidt, Veit Schwämmle, Julian Uszkoreit, Juan Antonio Vizcaíno, Mathias Wilhelm, Magnus Palmblad |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: |
Technology and Engineering
tandem PROTEIN research integrity Biochemistry CROSS-SECTIONS ion mobility TRYPTIC PEPTIDES tandem mass spectrometry Medicine and Health Sciences enzymatic digestion ABSOLUTE liquid chromatography mass spectrometry IDENTIFICATION deep learning General Chemistry MASS-SPECTROMETRY QUANTIFICATION synthetic data artificial intelligence ACCURATE PREDICTION RETENTION TIMES machine learning data synthetic SIMULATION LIQUID-CHROMATOGRAPHY |
| Zdroj: | JOURNAL OF PROTEOME RESEARCH Journal of Proteome Research, 22(3), 681-696. AMER CHEMICAL SOC |
| ISSN: | 1535-3893 1535-3907 |
| Popis: | In recent years machine learning has made extensive progress in modeling many aspects of mass spectrometry data. We brought together proteomics data generators, repository managers, and machine learning experts in a workshop with the goals to evaluate and explore machine learning applications for realistic modeling of data from multidimensional mass spectrometry-based proteomics analysis of any sample or organism. Following this sample-to-data roadmap helped identify knowledge gaps and define needs. Being able to generate bespoke and realistic synthetic data has legitimate and important uses in system suitability, method development, and algorithm benchmarking, while also posing critical ethical questions. The interdisciplinary nature of the workshop informed discussions of what is currently possible and future opportunities and challenges. In the following perspective we summarize these discussions in the hope of conveying our excitement about the potential of machine learning in proteomics and to inspire future research. |
| Databáze: | OpenAIRE |
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