JEOL USA, Inc., 11 Dearborn Road, Peabody, Massachusetts 01960, United States.
University of the Pacific, Stockton, California 95211, United States.
J Am Soc Mass Spectrom. 2022 Apr 6;33(4):740-743. doi: 10.1021/jasms.2c00016. Epub 2022 Mar 9.
The NIST Mass Spectral Search Program can be used to create a searchable database of chromatograms. This approach was tested for a small database of chromatograms for gin volatiles and for a database of insect cuticular hydrocarbons with retention times and reconstructed total ion current chromatographic peak areas substituted for / values and abundance. The Identity search permitted matching of randomly selected chromatograms against the database with good results. This approach is not intended to replace commercial software for chromatographic database management as it does not address the problems of chromatographic alignment or chromatographic deconvolution, but it does provide a method to manage a simple chromatographic database if other options are not available.
NIST 质谱搜索程序可用于创建可搜索的色谱数据库。这种方法在一个小的杜松子酒挥发性化合物色谱数据库和一个昆虫表皮碳氢化合物数据库中进行了测试，其中保留时间和重建的总离子电流色谱峰面积代替了 / 值和丰度。身份搜索允许将随机选择的色谱图与数据库进行匹配，结果很好。这种方法并不是要替代商业软件进行色谱数据库管理，因为它不能解决色谱对齐或色谱解卷积的问题，但如果没有其他选择，它确实提供了一种管理简单色谱数据库的方法。
