Technology Centre, China Tobacco Guangdong Industrial Limited Corporation, Guangzhou, China.
J Chromatogr A. 2011 May 20;1218(20):3042-7. doi: 10.1016/j.chroma.2011.03.002. Epub 2011 Mar 10.
Stepwise key spectrum selection (SKSS) was introduced to resolve batch overlapping peaks from gas chromatography-mass spectrometry (GC-MS) analysis of ten batch tobacco flavoring samples in different storage times. Resolution was implemented on a software platform that embedded the SKSS method. The data from GC-MS analysis of the samples were saved and prepared in ASCII files and then were inputted into the software platform for visual inspections. The data segment with overlapping peaks was precut for subsequent analysis. Spectral background in the data was removed using a linear fitting of the baseline. Four components in the overlapping peaks were automatically detected by the SKSS method. The resolution of the concentration profiles and spectra of the four components was conducted by setting only one parameter, the negative area ratio, as 0.01. The fixed size moving window evolving factor analysis and evolving factor analysis were applied to validate the resolved concentration profiles. The resolved mass spectra were validated by the searched standard through library search at the pure component regions revealed by the resolved concentration profiles. The results showed that the SKSS method could be a simple but powerful tool in resolving batch chromatographic overlapping peaks.
逐步关键光谱选择（SKSS）被引入以解决气相色谱-质谱（GC-MS）分析十个不同储存时间的批次烟草调味样品的批重叠峰问题。该方法在一个嵌入了 SKSS 方法的软件平台上实现了分辨率。将样品的 GC-MS 分析数据以 ASCII 文件的形式保存和准备，并将其输入到软件平台进行目视检查。对具有重叠峰的数据段进行预切割，以备后续分析。通过对基线进行线性拟合来去除数据中的光谱背景。通过 SKSS 方法自动检测到四个重叠峰中的成分。通过仅设置一个参数，负面积比为 0.01，对四个成分的浓度轮廓和光谱进行分辨率。固定大小的移动窗口演化因子分析和演化因子分析用于验证解析的浓度轮廓。通过在解析浓度轮廓显示的纯组分区域中通过库搜索搜索标准来验证解析的质谱。结果表明，SKSS 方法可以是一种简单但强大的工具，用于解决批次色谱重叠峰问题。
