Ruttkies Christoph, Gerlich Michael, Neumann Steffen
Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany.
Metabolites. 2013 Aug 5;3(3):623-36. doi: 10.3390/metabo3030623.
The task in the critical assessment of small molecule identification (CASMI) contest category 2 was to determine the identification of (initially) unknown compounds for which high-resolution tandem mass spectra were published. We focused on computer-assisted methods that tried to correctly identify the compound automatically and entered the contest with MetFrag and MetFusion to score candidate structures retrieved from the PubChem structure database. MetFrag was combined with the metabolite-likeness score, which helped to improve the performance for the natural product challenges. We present the results, discuss the performance, and give details of how to interpret the MetFrag and MetFusion output.
小分子鉴定关键评估（CASMI）竞赛类别2的任务是确定（最初）未知化合物的鉴定，这些化合物的高分辨率串联质谱已发表。我们专注于尝试自动正确鉴定化合物的计算机辅助方法，并使用MetFrag和MetFusion参加竞赛，以对从PubChem结构数据库中检索到的候选结构进行评分。MetFrag与代谢物相似性评分相结合，这有助于提高应对天然产物挑战的性能。我们展示了结果，讨论了性能，并详细说明了如何解释MetFrag和MetFusion的输出。
