复杂色谱信号自动解析中的化学计量学方法

色谱及其联用技术日趋完善,并向自动化、高通量和快速的方向发展。化学计量学利用"数学分离"手段,可以实现色谱信号的自动化解析,已成为现代色谱分析中非常活跃的研究领域。但以往的化学计量学方法并不能完全有效地实现复杂色谱信号自动化解析。为此,自动化色谱解析算法成为科研工作者关心的重点,众多新型的自动化解析算法被提出。针对复杂一维色谱数据以及联用仪器得到的二维和更高维数据的自动化分析,化学计量学研究主要集中在自动色谱峰识别、背景以及基线漂移校正、色谱谱峰漂移校正以及重叠色谱峰的解析。该文对近十年来发展的复杂体系色谱信号自动化解析中化学计量学方法的原理与应用进行了总结与评述,比较了各类方法的优势与不足。在此基础上,针对当前色谱自动化分析过程中的难题对未来该领域的研究方向进行了展望。

Chemometrics Methods in Automated Analysis of Complex Chromatographic Signals

With the development of chromatography and hyphenated techniques,the automated,high-throughput and rapid analysis becomes a developing trend in future.For the analysis of complex chromatographic data,the chemometric techniques based on mathematical separation have gained increasing attention.However,the previous chemometric methods cannot fully realize the automatic analysis on complex chromatographic signals.Therefore,a number of automated analysis methods are proposed.For the automated analysis of complex one-dimensional chromatographic data,two-dimensional and multi-dimensional data from the hyphenated techniques,the chemometrics methods are mainly divided into four categories: automatic chromatographic peak detection,background and baseline drift correction,chromatographic peak alignment and resolution of multicomponent overlapping signals.The principles and applications of chemometrics methods in chromatographic analysis of complex systems in recent ten years are summarized in this paper.Meanwhile,their advantages and disadvantages are also discussed.Finally,based on the existing problems,the future research focuses on automated analysis of complex chromatographic signals in this area are proposed at the end of the review.