Laboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Cátedra de Química Analítica I, Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, Ciudad Universitaria, Santa Fe S3000ZAA, Argentina.
Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Godoy Cruz C1425FQB, Argentina.
Molecules. 2021 Oct 21;26(21):6357. doi: 10.3390/molecules26216357.
In this review, recent advances and applications using multi-way calibration protocols based on the processing of multi-dimensional chromatographic data are discussed. We first describe the various modes in which multi-way chromatographic data sets can be generated, including some important characteristics that should be taken into account for the selection of an adequate data processing model. We then discuss the different manners in which the collected instrumental data can be arranged, and the most usually applied models and algorithms for the decomposition of the data arrays. The latter activity leads to the estimation of surrogate variables (scores), useful for analyte quantitation in the presence of uncalibrated interferences, achieving the second-order advantage. Recent experimental reports based on multi-way liquid and gas chromatographic data are then reviewed. Finally, analytical figures of merit that should always accompany quantitative calibration reports are described.
在这篇综述中，讨论了基于多维色谱数据处理的多路校准协议的最新进展和应用。我们首先描述了多维色谱数据集可以生成的各种模式，包括在选择合适的数据处理模型时应考虑的一些重要特征。然后，我们讨论了收集的仪器数据可以以不同方式排列，以及用于数据数组分解的最常用模型和算法。该活动导致估计替代变量（得分），有助于在存在未校准干扰的情况下对分析物进行定量，实现二阶优势。然后回顾了基于多维液相和气相色谱数据的最新实验报告。最后，描述了定量校准报告中应始终伴随的分析性能参数。
