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Project

Tracing ions in mass spectra to identify small molecules (TractION).

Currently, data analysis and interpretation is the most time consuming step in structural elucidation of small molecules. This still requires a lot of manual intervention time by highly trained MS experts. Moreover, the manual nature of this step makes it vulnerable to human errors. The goal of this project is to reduce the current bottleneck of data interpretation by the evaluation and development of an automatic identification pipeline. This pipeline is based on advanced spectral libraries together with adapted search algorithms and state-of-the-art pattern mining technology.
Date:1 Nov 2017 →  31 Oct 2019
Keywords:PATTERN MINING, MASS SPECTROMETRY
Disciplines:Artificial intelligence, Scientific computing, Bioinformatics and computational biology, Public health care, Public health services, Cognitive science and intelligent systems