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本文论述了人工智能气相色谱软件之一——曲线拟合法谱图解析程序ChgrA-84的基本原理和数学模型及其部分应用。“高斯函数的指数衰减修正函数”(EMG)作为数学模型可以通过计算机编程,很好地描述一个气相色谱的拖尾峰峰形曲线。对EMG模型参数τ,σ在不同温度不同样品组份的系统考察,得到了τ和σ与保留时间t_r之间的近似线性规律。在这基础上建立的曲线拟合法可以通过计算机的软件形式再现不同温度的模拟色谱图,并可对一定范围的重叠峰做面积定量测定。
This paper discusses the basic principle and mathematical model of ChgrA-84, one of the artificial intelligence gas chromatography softwares, and its partial application. “Exponential Attenuation Correction Function of Gaussian Function” (EMG) as a mathematical model can be computer programmed to well describe a trailing peak-shape curve of gas chromatography. The systematic investigation of different sample components of τ and σ in EMG model at different temperatures gives the approximate linearity between τ and σ and the retention time t_r. The curve fitting method based on this method can reproduce the simulated chromatogram of different temperature by computer software, and can quantitatively measure the area of a certain overlapping peak.