A Technique for Rapid Gas Chromatography Analysis Applied to Ambient Organic Aerosol Measurements from the Thermal Desorption Aerosol Gas Chromatograph (TAG)
A Technique for Rapid Gas Chromatography Analysis Applied to Ambient Organic Aerosol Measurements from the Thermal Desorption Aerosol Gas Chromatograph (TAG)
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一种快速气相色谱分析技术，应用于热解吸气溶胶气溶胶气相色谱仪 (TAG) 测量环境有机气溶胶
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
J. Jimenez
中科院分区：
文献类型：
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作者：
Ya;B. Williams;A. Goldstein;K. Docherty;I. Ulbrich;J. Jimenez
虽然已有自动化技术用于单个色谱峰的积分，但由于保留时间的漂移和检测限附近峰形的变化，仍然需要人工检查积分质量和峰选择。本文利用热解吸气溶胶气相色谱仪(TAG)的数据，研究了一种从复杂的气相色谱数据中获得多种物质类的简化方法的可行性。色谱图被分成多个“色谱箱”，其中包含总的洗脱质量谱(包括已分解的物种和未分解的复杂混合物[UCM])，而不是像传统的层析分析方法那样仅对已分解的峰进行积分。将正矩阵分解(PMF)应用于色谱箱的质谱图，以确定影响观察到的化学成分的主要因素。PMF因子对所应用的具体PMF误差估计方法不是很敏感。增加色谱箱的数量，将每个色谱图划分为改进的PMF结果，直到达到400个箱。将条柱数量增加到400以上并不会显著改善PMF结果。这可能是由于400bin分离提供了与标签色谱图中发现的化合物的最窄峰宽(4.8S)相匹配的柱宽(4.6·S)。与峰值积分法相比，基于面元的方法只需要很小一部分时间就可以完成，大大节省了操作员的时间和精力。最后，基于BIN的PMF的高因子解决方案(例如，20个因子)可以从层析数据中分离出许多单独的化合物、同系物化合物系列和UCM。版权所有2014年美国气溶胶研究协会
While automated techniques exist for the integration of individual gas chromatograph peaks, manual inspection of integration quality and peak choice is still required due to drifting retention times and changing peak shapes near detection limits. The feasibility of a simplified method to obtain multiple bulk species classes from complex gas chromatography data is investigated here with data from the thermal desorption aerosol gas chromatograph (TAG). Chromatograms were divided into many “chromatography bins” containing total eluting mass spectra (both from resolved species and unresolved complex mixture [UCM]), instead of only integrating resolved peaks as is performed in the traditional chromatography analysis method. Positive matrix factorization (PMF) was applied to the mass spectra of the chromatography bins to determine major factors contributing to the observed chemical composition. PMF factors are not highly sensitive to the specific PMF error estimation method applied. Increasing the number of chromatography bins that each chromatogram was divided into improved PMF results until reaching 400 bins. Increasing the number of bins above 400 does not significantly improve the PMF results. This is likely due to 400 bin separation providing bin widths (4.6 s) that match the narrowest peak widths (4.8 s) of compounds found in the TAG chromatograms. The bin-based method took only a small fraction of the time to complete compared to peak-integrated method, significantly saving operator time and effort. Finally, high-factor solutions (e.g., 20 factors) of bin-based PMF can separate many individual compounds, homologues compound series, and UCM from chromatography data. Copyright 2014 American Association for Aerosol Research
影响因子：
4.1
作者：
Ho, Steven Sai Hang;Yu, Jian Zhen;Schauer, James J.
通讯作者：
Schauer, James J.
影响因子：
158.5
作者：
DOCKERY, DW;POPE, CA;SPEIZER, FE
通讯作者：
SPEIZER, FE