三维(二阶)算法在液相色谱分析中的应用

doi:10.3724/SP.J.1123.2014.07036

色谱 ›› 2014, Vol. 32 ›› Issue (11): 1165-1171.DOI: 10.3724/SP.J.1123.2014.07036

三维(二阶)算法在液相色谱分析中的应用

张进¹, 彭黔荣², 徐龙泉¹, 杨敏¹, 吴艾璟¹, 叶世著¹

1. 贵州大学化学与化工学院, 贵州贵阳 550025;
2. 贵州中烟工业有限责任公司技术中心, 贵州贵阳 550009

收稿日期:2014-07-22 修回日期:2014-08-28 出版日期:2014-11-08 发布日期:2014-10-31
通讯作者: 彭黔荣,E-mail:albertpqr@gmail.com;杨敏,Tel:(0851)3981462,E-mail:E-mail:ce.myang@gzu.edu.cn
基金资助:
贵州省科技厅工业攻关项目(黔科合GY字[2008]3036);贵州中烟科技项目(黔烟工技[2011]35).

Application of three-way data analysis (second-order tensor decomposition) algorithms in analysis of liquid chromatography

ZHANG Jin¹, PENG Qianrong², XU Longquan¹, YANG Min¹, WU Aijing¹, YE Shizhu¹

1. College of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China;
2. Technology Centre of China Tobacco Guizhou Industrial Co., Ltd., Guiyang 550009, China

Received:2014-07-22 Revised:2014-08-28 Online:2014-11-08 Published:2014-10-31

摘要/Abstract

摘要：

使用"垂线法"、"切线法"或"三角形法"等传统方法对液相色谱重叠峰分辨时经常会遇到误差过大的情况,而使用三维(二阶)算法对重叠和拖尾峰分辨可以最大限度地降低这种因几何分割而人为产生的误差。这样改进的色谱解析方法具有自动化程度高、抗干扰能力强、对重叠/拖尾峰定量准确等优点,甚至可以减少样品前处理和色谱条件优化。该方法的核心是基于化学计量学三维(二阶)算法抽取有效信息和建模的思想,三维色谱数据按照对三线性模型的符合程度有"三线性数据"和"非三线性数据"的区别,相应地将三维(二阶)算法分为"三线性算法"和"非三线性算法"。本文综述了近10年来国内外三维(二阶)算法在复杂体系液相色谱分析中的应用进展,侧重于样品前处理、辅助算法、校正算法间的联用和对比等问题。

关键词: 复杂化学体系, 三维(二阶)算法, 未知干扰, 液相色谱, 重叠峰定量

Abstract:

Using dropline separation, tangent skimming, and triangulation to estimate the area of an overlapping chromatographic peak might contribute to a large deviation. It is easy, however, to eliminate these errors caused by geometric segmentation using three-way data analysis (second-order tensor decomposition) algorithms. This method of chromatographic analysis has many advantages: automation, anti-interference, high accuracy in the resolution of overlapping chromatographic peaks. It even makes the final goal of analytical chemistry achievable without the aid of complicated separation procedures. The core of this method is the process of utilizing useful information and building models through chemometric algorithms. Three-way chromatographic data set can be divided into trilinear dataset and nontrilinear dataset, correspondingly, three-way data analysis (second-order tensor decomposition) algorithms can be divided into trilinear algorithms and nontrilinear algorithms. In this paper, three-way calibration used in liquid chromatography for complex chemical systems in the last decade is reviewed, and focused on sample pretreatment, auxiliary algorithms, the combination and comparison of correction algorithms.

Key words: complex chemical system, liquid chromatography, quantitative analysis of overlapping chromatographic peaks, three-way data analysis (second-order tensor decomposition) algorithms, unknown interferences

中图分类号:

O658

张进, 彭黔荣, 徐龙泉, 杨敏, 吴艾璟, 叶世著. 三维(二阶)算法在液相色谱分析中的应用[J]. 色谱, 2014, 32(11): 1165-1171.

ZHANG Jin, PENG Qianrong, XU Longquan, YANG Min, WU Aijing, YE Shizhu. Application of three-way data analysis (second-order tensor decomposition) algorithms in analysis of liquid chromatography[J]. Chinese Journal of Chromatography, 2014, 32(11): 1165-1171.

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三维(二阶)算法在液相色谱分析中的应用

Application of three-way data analysis (second-order tensor decomposition) algorithms in analysis of liquid chromatography

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