Novel gas chromatography-mass spectrometry database for automatic identification and quantification of micropollutants
Novel gas chromatography-mass spectrometry database for automatic identification and quantification of micropollutants
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DOI：
10.1016/j.chroma.2005.06.052
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发表时间：
2005-09-30
影响因子：
4.1
通讯作者：
Nakagawa, K
中科院分区：
文献类型：
--
作者：
Kadokami, K;Tanada, K;Nakagawa, K
报道了一种用于环境和食品样品中微污染物识别和定量的新型气相色谱-质谱（GC-MS）数据库。数据库中登记了近700种化学物质的GC保留时间、校准曲线和质谱，并根据样品分析前测得的正构烷烃保留时间预测实际样品中已登记化学物质的GC保留时间。预测保留时间与实际保留时间之间的差异小于 3 秒，其准确度与标准物质分析获得的准确度几乎相同。预测保留时间后，根据预测的保留时间、校准曲线和注册化学品的质谱创建 GC-MS 仪器的校准文件。利用生成的校准文件，可以在不使用标准品的情况下自动识别实际样品中的所有化学物质，并且识别方法与传统方法一样可靠。当使用 GC-MS 性能检查标准调整 GC 进样口、色谱柱和调谐条件时，可以获得 20% 或更小的测定值相对标准偏差。数据库中超过 90% 的化学物质可以以足以满足所有实际目的的灵敏度（100 pg 或更低）进行检测。由于可以在 1 小时内确定数据库中的每种化学物质（可以轻松添加新物质），因此可以高效且廉价地分析样品中的微污染物。 (c) 2005 Elsevier B.V. 保留所有权利。
A novel gas chromatography-mass spectroscopy (GC-MS) database for identification and quantification of micropollutants in environmental and food samples is reported. GC retention times, calibration curves, and mass spectra of nearly 700 chemicals were registered in the database, and the GC retention times of registered chemicals in actual samples were predicted from the retention times of n-alkanes measured before sample analysis. Differences between predicted and actual retention times were less than 3 s, an accuracy that is nearly identical to that obtained by analysis of standard substances. After the retention times were predicted, a calibration file for the GC-MS instrument was created from the predicted retention times, calibration curves, and mass spectra of the registered chemicals. With the resulting calibration file, automated identification of all the chemicals in actual samples was possible without the use of standards, and the identification method was as reliable as conventional methods. When the GC inlet, column, and tuning conditions were adjusted using GC-MS performance check standards, relative standard deviations of 20% or less for determination values could be obtained. More than 90% of the chemicals in the database could be detected at a sensitivity sufficient for all practical purposes (100 pg or less). Because each chemical in the database, to which new substances can easily be added, can be determined in 1 h, micropollutants in samples can be analyzed efficiently and inexpensively. (c) 2005 Elsevier B.V. All rights reserved.