Lias Sharon G
National Institute of Standards and Technology Gaithersburg, MD 20899.
J Res Natl Inst Stand Technol. 1989 Jan-Feb;94(1):25-35. doi: 10.6028/jres.094.005.
Databases for use with analytical chemistry instrumental techniques are surveyed, with attention to existing databases and collection efforts now underway, as well as needs for new data-bases. Collections of spectra for use in NMR, infrared spectroscopy, and mass spectroscopy are described. Using mass spectral databases as an example, a critique is presented of automated quality control procedures used to evaluate individual spectra in large collections; the kinds of problems which have been en-countered in using these procedures are discussed. Finally, a brief critical review is presented covering the application of computers to the identification of unknown compounds using spectral data-bases; again, algorithms used with mass spectrometry are taken as the example. Ongoing work at NIST with the NIST/EPA/MSDC Mass Spectral Database is concerned with many of these problems; recent developments are described.
对用于分析化学仪器技术的数据库进行了调查，关注现有数据库和正在进行的收集工作，以及对新数据库的需求。描述了用于核磁共振、红外光谱和质谱的光谱集。以质谱数据库为例，对用于评估大量光谱集中单个光谱的自动化质量控制程序进行了批判；讨论了使用这些程序时遇到的各种问题。最后，对使用光谱数据库通过计算机识别未知化合物的应用进行了简要的批判性综述；同样，以用于质谱分析的算法为例。美国国家标准与技术研究院（NIST）在NIST/EPA/MSDC质谱数据库方面正在进行的工作涉及许多此类问题；介绍了最近的进展。
