VIB-UGent Center for Medical Biotechnology , Ghent , 9000 , Belgium.
Department of Biochemistry, Faculty of Medicine , Ghent University , Ghent , 9000 , Belgium.
Anal Chem. 2018 Oct 2;90(19):11636-11642. doi: 10.1021/acs.analchem.8b03224. Epub 2018 Sep 21.
When analyzing mass spectrometry imaging data sets, assigning a molecule to each of the thousands of generated images is a very complex task. Recent efforts have taken lessons from (tandem) mass spectrometry proteomics and applied them to imaging mass spectrometry metabolomics, with good results. Our goal is to go a step further in this direction and apply a well established, data-driven method to improve the results obtained from an annotation engine. By using a data-driven rescoring strategy, we are able to consistently improve the sensitivity of the annotation engine while maintaining control of statistics like estimated rate of false discoveries. All the code necessary to run a search and extract the additional features can be found at https://github.com/anasilviacs/sm-engine and to rescore the results from a search in https://github.com/anasilviacs/rescore-metabolites .
在分析质谱成像数据集时，将分子分配给生成的数千张图像中的每一张都是一项非常复杂的任务。最近的研究从（串联）质谱蛋白质组学中吸取了经验，并将其应用于成像质谱代谢组学，取得了很好的效果。我们的目标是在这一方向上更进一步，应用一种成熟的、数据驱动的方法来改进注释引擎获得的结果。通过使用数据驱动的重新评分策略，我们能够在保持对估计错误发现率等统计数据的控制的同时，提高注释引擎的灵敏度。运行搜索和提取附加特征所需的所有代码都可以在 https://github.com/anasilviacs/sm-engine 上找到，而在 https://github.com/anasilviacs/rescore-metabolites 上重新评分搜索结果。
