Universidade Tecnológica Federal do Paraná, 87301-899, Campo Mourão, Paraná, Brazil.
Universidade Tecnológica Federal do Paraná, 86812-460, Apucarana, Paraná, Brazil; Universidade Estadual de Maringá, 87020-900, Maringá, Paraná, Brazil.
Anal Chim Acta. 2017 Apr 8;961:42-48. doi: 10.1016/j.aca.2017.01.019. Epub 2017 Jan 30.
The ComDim chemometrics method for multi-block analysis was employed to evaluate thirty-two vegetable oil samples analyzed by near infrared (NIR) and ultraviolet-visible (UV-Vis) spectroscopy, and by Gas Chromatography with flame ionization detection (GC-FID) for their fatty acids composition. This unsupervised pattern recognition method was able to extract information from the tables of results that could be presented in informative graphs showing the relationship between the samples through the scores, the predominance of information in particular tables through the saliences and the contribution of the variables in each table which were responsible for the similarities observed in the samples, through the loadings plots. It was possible to infer similarities and differences among the samples studied according to the specific absorption in the UV-Vis and NIR region, as well as their fatty acids composition. The proposed methodology demonstrates the applicability of ComDim for the characterization of samples when different variables (different techniques) describe the same samples. In this particular study, the ComDim chemometrics method was able to discriminate samples by their characteristics and compositions.
采用 ComDim 化学计量学方法对多块分析，评估了 32 个植物油样本，这些样本通过近红外 (NIR) 和紫外可见 (UV-Vis) 光谱以及气相色谱-火焰离子化检测 (GC-FID) 进行脂肪酸组成分析。这种无监督的模式识别方法能够从结果表中提取信息，这些信息可以以有意义的图形形式呈现，通过得分显示样品之间的关系，通过显著值显示特定表中的信息优势，以及通过加载图显示每个表中负责观察到的样品相似性的变量的贡献。根据 UV-Vis 和 NIR 区域的特定吸收以及它们的脂肪酸组成，可以推断出研究样本之间的相似性和差异。所提出的方法证明了 ComDim 在不同变量（不同技术）描述相同样本时对样本进行特征描述和成分分析的适用性。在这项特定研究中，ComDim 化学计量学方法能够根据其特征和成分区分样本。
