Chemometrics Group, Department of Chemical Engineering and Analytical Chemistry, Universitat de Barcelona, Diagonal 645 08028, Barcelona, Spain.
Anal Chem. 2020 Dec 15;92(24):15880-15889. doi: 10.1021/acs.analchem.0c03241. Epub 2020 Nov 25.
Heterogeneity characterization is crucial to define the quality of end products and to describe the evolution of processes that involve blending of compounds. The heterogeneity concept describes both the diversity of physicochemical characteristics of sample fragments (constitutional heterogeneity) and the diversity of spatial distribution of the materials/compounds in the sample (distributional heterogeneity, DH). Hyperspectral images (HSIs) are unique analytical measurements that provide physicochemical and spatial information on samples and, hence, are ideal to perform heterogeneity studies. This work proposes a new methodology combining HSI and variographic analysis to obtain a good qualitative and quantitative description of global heterogeneity (GH) and DH for samples and blending processes. An initial step of image unmixing provides a set of pure distribution maps of the blending constituents as a function of time that allows a qualitative visualization of the heterogeneity variation along the blending process. These maps are used as seeding information for a subsequent variographic analysis that furnishes the newly designed quantitative global heterogeneity index (GHI) and distributional uniformity index (DUI), related to GH and DH indices, respectively. GHI and DUI indices can be described at a sample level and per component within the sample. GHI and DUI curves of blending processes are easily interpretable and adaptable for blending monitoring and control and provide invaluable information to understand the sources of the abnormal blending behavior.
多相特性描述对于确定最终产品的质量以及描述涉及化合物混合的过程演变至关重要。多相特性概念描述了样本碎片的物理化学特性多样性(组成多相性)和样本中材料/化合物的空间分布多样性(分布多相性,DH)。高光谱图像(HSI)是一种独特的分析测量方法,可提供有关样本的物理化学和空间信息,因此非常适合进行多相特性研究。本工作提出了一种新的结合高光谱图像和变差分析的方法,以对样本和混合过程的整体多相特性(GH)和 DH 进行良好的定性和定量描述。图像解混的初始步骤提供了一组随时间变化的混合成分的纯分布图谱,可直观地可视化混合过程中多相特性的变化。这些图谱可用作后续变差分析的种子信息,提供新设计的定量整体多相特性指数(GHI)和分布均匀性指数(DUI),分别与 GH 和 DH 指数相关。GHI 和 DUI 指数可在样本级别和样本内的每个成分上进行描述。混合过程的 GHI 和 DUI 曲线易于解释和适应于混合监测和控制,并提供了宝贵的信息,以帮助理解异常混合行为的来源。