Chemical and Biochemical Reference Data Division, NIST, Gaithersburg, Maryland, United States.
Anal Chem. 2012 Sep 4;84(17):7274-82. doi: 10.1021/ac301205z. Epub 2012 Jul 13.
The basic principles, practices, and pitfalls in the process of compound identification by searching mass spectral reference libraries are presented. Factors affecting the identification process are discussed as members of one of three major contributors to identification confidence: prior probability, risk of false negative results, and risk of false positive results. More general concerns and the problem of "unknown unknowns" are then explored.
本文介绍了通过搜索质谱参考库进行化合物鉴定的基本原理、实践和陷阱。讨论了影响鉴定过程的因素，这些因素作为鉴定置信度的三个主要贡献者之一的成员：先验概率、假阴性结果的风险和假阳性结果的风险。然后探讨了更一般的问题和“未知的未知”问题。
