This paper presents a novel method for chemically responsive dyes selection and ethanol quantification in mixed volatile organic compounds (VOCs) using colorimetric sensor array (CSA). Chemically responsive dyes (mainly composed of metalloporphyrins) which were sensitive to volatile ethanol were selected according to their response values when exposed to it. The mechanism of chemically responsive dyes combining with volatile ethanol was investigated based on quantum-chemical calculations. And then, a CSA composed of 5,10,15,20-Tetraphenyl-21H,23H- porphyine zinc (TPP-Zn) and 5,10,15,20-Tetraphenyl-21H,23H-porphine manganese (TPP-Mn) derivants, which were found specific sensitivity to volatile ethanol, was synthesized for volatile ethanol content measurement. A tri-CCD camera was employed to capture the images of CSA. The difference map of sensor array before and after exposure to VOCs was obtained, and further processed and turning into digital data for next analysis, and used to build prediction models. The optimal performance was obtained with root mean square error of prediction (RMSEP) of 3.101 and the correlation coefficient (R) of 0.9571 in prediction set. This work shows newly developed CSA using sensitive dyes based on quantum-chemical calculations that has significant potential in quantitative analysis of volatile organic compounds.

中文翻译：

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基于比色传感器阵列的复杂成分中挥发性乙醇的原位定量

本文提出了一种使用比色传感器阵列（CSA）在混合挥发性有机化合物（VOC）中进行化学响应性染料选择和乙醇定量的新方法。根据对挥发性乙醇的敏感性，选择对挥发性乙醇敏感的化学响应性染料（主要由金属卟啉组成）。基于量子化学计算，研究了化学反应性染料与挥发性乙醇结合的机理。然后，由5,10,15,20-四苯基-21H，23H-卟啉锌（TPP-Zn）和5,10,15,20-四苯基-21H，23H-卟啉锰（CTP）组成的CSA合成发现对挥发性乙醇具有特定敏感性的衍生物，用于挥发性乙醇含量的测量。使用三CCD相机捕获CSA的图像。获得了暴露于VOC之前和之后的传感器阵列的差异图，并进行了进一步处理并将其转化为用于下一步分析的数字数据，并用于建立预测模型。在预测集中，预测的均方根误差（RMSEP）为3.101，相关系数（R）为0.9571，可获得最佳性能。这项工作显示了使用基于量子化学计算的敏感染料新开发的CSA，在挥发性有机化合物的定量分析中具有巨大潜力。