首页> 中文期刊> 《色谱》 >基于高通量解析算法的复杂样品重叠气相色谱-质谱信号的快速分析

基于高通量解析算法的复杂样品重叠气相色谱-质谱信号的快速分析

         

摘要

Chemometric methods have been proved to be a powerful tool for the resolution of overlapping signals. However, a short elution region containing the signals of the target compo⁃nents must be determined prior to the calculation. It is difficult to achieve the high⁃throughput analysis for the gas chromatography⁃mass spectrometry ( GC⁃MS ) signals with long elution time. An approach based on moving window target transformation factor analysis ( MWTTFA) and non⁃negative immune algorithm ( NNIA ) was developed for the resolution of multicompo⁃nent overlapping GC⁃MS signals. In the method, a rapid temperature program was used to make the analytes within a short retention time period, and then the chromatographic and mass spec⁃tral information of the components in the overlapping signals was calculated with the developed algorithm. In the calculation, MWTTFA was employed for testing the existence of a specific analyte in the signals, and the chromatographic information was extracted by NNIA. A mixture of 17 and 42 pesticide standard solutions were tested in full⁃scan mode within 10 min. The results showed that both the chromatographic and the mass spectra information of the compo⁃nents was extracted from the overlapping signals.%化学计量学算法为重叠气相色谱⁃质谱( GC⁃MS)信号的解析提供了有效手段,但其在计算过程中一般需要将数据进行分段处理,然后只对信号的某些区间进行解析,难以实现真正意义上的高通量分析。该文结合移动窗口目标转换因子分析( MWTTFA)和非负免疫算法( NNIA),建立了一种高通量解析方法。首先,根据所有可能存在的目标组分的标准质谱信息,利用MWTTFA检验复杂信号中存在的组分,并确定目标组分的质谱信息和洗脱时间区域。以得到的质谱信息作为后续计算的输入值,利用NNIA解析得到相应的色谱信息。采用快速升温程序对17种和42种农药混合标准样品的GC⁃MS信号进行分析,利用所建立的方法可在10 min内得到全部组分的色谱和质谱信息。

著录项

相似文献

  • 中文文献
  • 外文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号