Wallace William E, Ji Weihua, Tchekhovskoi Dmitrii V, Phinney Karen W, Stein Stephen E
Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899-8362, USA.
Bioanalytical Science Group, Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899-8314, USA.
J Am Soc Mass Spectrom. 2017 Apr;28(4):733-738. doi: 10.1007/s13361-016-1589-4. Epub 2017 Jan 26.
A method to discover and correct errors in mass spectral libraries is described. Comparing across a set of highly curated reference libraries compounds that have the same chemical structure quickly identifies entries that are outliers. In cases where three or more entries for the same compound are compared, the outlier as determined by visual inspection was almost always found to contain the error. These errors were either in the spectrum itself or in the chemical descriptors that accompanied it. The method is demonstrated on finding errors in compounds of forensic interest in the NIST/EPA/NIH Mass Spectral Library. The target list of compounds checked was the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) mass spectral library. Some examples of errors found are described. A checklist of errors that curators should look for when performing inter-library comparisons is provided. Graphical Abstract ᅟ.
描述了一种发现和纠正质谱库中错误的方法。在一组经过高度整理的参考库中，对具有相同化学结构的化合物进行比较，能够快速识别出异常值条目。在比较同一化合物的三个或更多条目时，通过目视检查确定的异常值几乎总是被发现存在错误。这些错误要么存在于光谱本身，要么存在于与之相伴的化学描述符中。该方法在查找美国国家标准与技术研究院/美国环境保护局/美国国立卫生研究院质谱库中法医感兴趣的化合物的错误时得到了验证。所检查的化合物目标列表是缉获毒品分析科学工作组（SWGDRUG）质谱库。文中描述了一些发现的错误示例。还提供了馆长在进行库间比较时应查找的错误清单。图形摘要ᅟ 。
