Multivariate curve resolution of co-eluting vapors from a gas chromatograph with microsensor array detector
Multivariate curve resolution of co-eluting vapors from a gas chromatograph with microsensor array detector
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DOI：
10.1016/j.snb.2014.05.049
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发表时间：
2014-10-01
影响因子：
8.4
通讯作者：
Zellers, Edward T.
中科院分区：
文献类型：
--
作者：
Bryant-Genevier, Jonathan;Scholten, Kee;Zellers, Edward T.
应用混合多元曲线分辨方法，它结合了进化因子分析（EFA）与交替最小二乘法（ALS），从微传感器阵列气相色谱检测器测量的蒸气的部分重叠峰的分析。该检测器包括一个阵列的四个化学电阻器涂有不同的吸附硫醇单分子层保护的金纳米粒子（MPN）薄膜。在不同的色谱分辨率R-s和相对响应比RRR值下，对三对蒸气进行了测试，其中成员的阵列响应模式相关系数rho范围为-0.57至0.85。复合响应相当于对单个分量的响应的总和，但是阵列中的传感器之间的峰不对称性的差异导致所有峰的跨度上的图案失真。通过数据预处理来解释后者，EFA在63例中的57例（90%）中正确地确定了二元复合峰的化学等级，观察到最高相关性对的错误最多。通过使用校准的响应模式作为ESA提取响应的ALS细化的输入，恢复的响应模式和洗脱曲线的保真度足够高，以区分126例中的124例（98%）的复合峰组分，并在126例中的95例（75%）中将其定量为实际值的+/- 30%。如果没有这些投入，相应的比率分别为126人中的112人（89%）和126人中的68人（54%）。一般来说，存款准备金率值是比卢比值更重要的业绩决定因素。EFA-ALS在此应用中的方法和性能进行了严格评估。(C)2014爱思唯尔有限公司版权所有。
The application of a hybrid multivariate curve resolution method, which combines evolving factor analysis (EFA) with alternating least squares (ALS), to the analysis of partially overlapping peaks from vapors measured by a microsensor-array gas chromatograph detector is described. The detector comprised an array of four chemiresistors coated with different sorptive thiolate-monolayer-protected gold nanopartide (MPN) films. Three pairs of vapors, the members of which had array response pattern correlation coefficients, rho, ranging from -0.57 to 0.85, were tested at different values of chromatographic resolution, R-s, and relative response ratio, RRR. Composite responses were equivalent to the sums of the responses to the individual components, but differences in peak asymmetry among the sensors in the array led to pattern distortions across the spans of all peaks. With data pre-processing to account for the latter, EFA correctly determined the chemical ranks of the binary composite peaks in 57 of the 63 cases (90%), with most errors observed for the most highly correlated pair. By using calibrated response patterns as inputs for the ALS refinements of EFA-extracted responses, the fidelity of recovered response patterns and elution profiles was sufficiently high to differentiate the composite peak components in 124 of 126 cases (98%) and to quantify them to within +/- 30% of actual values in 95 of 126 (75%) cases. Without such inputs, the corresponding rates were 112 of 126 (89%) and 68 of 126 (54%), respectively. In general, the RRR value was a more important determinant of performance than was the Rs value. The methodology and performance of EFA-ALS in this application are critically assessed. (C) 2014 Elsevier B.V. All rights reserved.