Robbat Albert, Kfoury Nicole, Baydakov Eugene, Gankin Yuriy
Department of Chemistry, Tufts University, 200 Boston Ave, Suite G700, Medford, MA, 02155, United States.
Department of Chemistry, Tufts University, 200 Boston Ave, Suite G700, Medford, MA, 02155, United States.
J Chromatogr A. 2017 Jul 7;1505:96-105. doi: 10.1016/j.chroma.2017.05.017. Epub 2017 May 8.
New database building and MS subtraction algorithms have been developed for automated, sequential two-dimensional gas chromatography/mass spectrometry (GC-GC/MS). This paper reports the first use of a database building tool, with full mass spectrum subtraction, that does not rely on high resolution MS data. The software was used to automatically inspect GC-GC/MS data of high elevation tea from Yunnan, China, to build a database of 350 target compounds. The database was then used with spectral deconvolution to identify 285 compounds by GC/MS of the same tea. Targeted analysis of low elevation tea by GC/MS resulted in the detection of 275 compounds. Non-targeted analysis, using MS subtraction, yielded an additional eight metabolites, unique to low elevation tea.
已开发出用于自动化二维气相色谱/质谱联用（GC-GC/MS）的新数据库构建和质谱减法算法。本文报道了首次使用一种不依赖高分辨率质谱数据且具有全质谱减法功能的数据库构建工具。该软件用于自动检查来自中国云南的高海拔茶叶的GC-GC/MS数据，以构建一个包含350种目标化合物的数据库。然后，该数据库与光谱去卷积技术结合，通过同一茶叶的GC/MS鉴定出285种化合物。通过GC/MS对低海拔茶叶进行靶向分析，检测到275种化合物。使用质谱减法进行非靶向分析，又发现了8种低海拔茶叶特有的代谢物。
