In-source fragmentation occurs as a byproduct of electrospray ionization. We find that ions produced as a result of in-source fragmentation often match fragment ions produced during MS/MS fragmentation, and we take advantage of this phenomenon in a novel algorithm to analyze LC-MS metabolomics data sets. Our approach organizes coeluting MS1 features into a single peak group and then identifies in-source fragments among coeluting features using MS/MS spectral libraries. We tested our approach using previously published data of verified metabolites and compared the results to features detected by other mainstream metabolomics tools. Our results indicate that considering in-source fragment information as a part of the identification process increases the annotation quality, allowing us to leverage MS/MS data in spectrum libraries even if MS/MS scans were not collected.

中文翻译：

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合并源内片段信息可提高非目标LC-MS数据集中代谢物鉴定的准确性。

源内裂解是电喷雾电离的副产物。我们发现，源内裂解产生的离子通常与MS / MS裂解产生的离子相匹配，并且我们利用这种现象在一种新颖的算法中分析了LC-MS代谢组学数据集。我们的方法将共洗脱MS1特征组织到一个峰组中，然后使用MS / MS谱库在共洗脱特征中识别源内片段。我们使用先前发布的经过验证的代谢物数据测试了我们的方法，并将结果与​​其他主流代谢组学工具检测到的特征进行了比较。我们的结果表明，将源内片段信息视为识别过程的一部分可以提高注释质量，