Center for Environmental Measurement and Analysis, National Institute for Environmental Studies, Tsukuba, Ibaraki, Japan.
Anal Chim Acta. 2013 May 17;778:54-62. doi: 10.1016/j.aca.2013.03.049. Epub 2013 Mar 26.
Comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GC×GC-MS) is a powerful tool for comprehensive analysis of organic pollutants. In this study, we developed a powerful analytical method using GC×GC for rapid and accurate identification and quantification of compounds in environmental samples with complex matrices. Specifically, we have developed an automatic peak sentinel tool, T-SEN, with free programming software, R. The tool, which consists of a simple algorithm for on peak finding and peak shape identification, allows rapid screening of target compounds, even for large data sets from GC×GC coupled to high resolution time of flight mass spectrometry (HRTOFMS). The software tool automatically assigns and quantifies compounds that are listed in user databases. T-SEN works on a typical 64 bit workstation, and the reference calculation speed is 10-20 min for approximately 170 compounds for peak finding (five ion count setting) and integration from 1-2GB of sample data acquired by GC×GC-HRTOFMS. We analyzed and quantified 17 PCDD/F congeners and 24 PCB congeners in a crude lake sediment extract by both GC×GC coupled to quadrupole mass spectrometry (qMS) and GC×GC-HRTOFMS with T-SEN. While GC×GC-qMS with T-SEN resulted in false identification and inaccurate quantification, GC×GC-HRTOFMS with T-SEN provided correct identification and accurate quantification of compounds without sample pre-treatment. The differences between the values measured by GC×GC-HRTOFMS with T-SEN and the certified values for the certified reference material ranged from 7.3 to 36.9% for compounds with concentrations above the limit of quantification. False positives/negatives were not observed, except for when co-elution occurred. The technique of GC×GC-HRTOFMS in combination with T-SEN provides rapid and accurate screening and represents a powerful new approach for comprehensive analysis.
全二维气相色谱-飞行时间质谱联用仪（GC×GC-TOFMS）是分析有机污染物的强大工具。本研究开发了一种使用 GC×GC 进行快速、准确分析复杂基质环境样品中化合物的强大分析方法。具体来说，我们开发了一种自动峰检测工具 T-SEN，它带有免费的编程软件 R。该工具包含一个简单的峰检测和峰形识别算法，允许快速筛选目标化合物，即使是来自与高分辨飞行时间质谱（HRTOFMS）联用的 GC×GC 的大数据集也是如此。该软件工具自动分配和定量用户数据库中列出的化合物。T-SEN 在典型的 64 位工作站上运行，对于通过 GC×GC-HRTOFMS 采集的大约 170 种化合物（五个离子计数设置）的峰检测（五个离子计数设置）和积分，参考计算速度为 10-20 分钟，积分数据来自 1-2GB 的样品数据。我们使用 GC×GC-qMS 和 GC×GC-HRTOFMS 结合 T-SEN 分析和定量了粗湖底沉积物提取物中的 17 种 PCDD/F 同系物和 24 种 PCB 同系物。使用 GC×GC-qMS 结合 T-SEN 会导致错误识别和不准确的定量，而使用 GC×GC-HRTOFMS 结合 T-SEN 则可以在无需样品预处理的情况下对化合物进行正确识别和准确定量。使用 T-SEN 的 GC×GC-HRTOFMS 测量值与有证标准物质的有证值之间的差异在定量限以上的化合物中为 7.3%至 36.9%。除了共洗脱外，未观察到假阳性/阴性。GC×GC-HRTOFMS 结合 T-SEN 技术提供了快速、准确的筛选，是一种强大的综合分析新方法。
