CREF-Museo Storico Della Fisica e Centro Studi e Ricerche "Enrico Fermi", Via Panisperna 89 a, c/o Piazza del Viminale 1, I-00189 Roma, Italy.
Dipartimento Scienze e Tecnologie Biologiche, Chimiche e Farmaceutiche-STEBICEF and INSTM UdR-Palermo, Università di Palermo, Viale Delle Scienze Bld. 17, I-90128 Palermo, Italy.
Molecules. 2021 Dec 28;27(1):163. doi: 10.3390/molecules27010163.
Spectral preprocessing data and chemometric tools are analytical methods widely applied in several scientific contexts i.e., in archaeometric applications. A systematic classification of natural powdered pigments of organic and inorganic nature through Principal Component Analysis with a multi-instruments spectroscopic study is presented here. The methodology allows the access to elementary and molecular unique benchmarks to guide and speed up the identification of an unknown pigment and its recipe. This study is conducted on a set of 48 powdered pigments and tested on a real-case sample from the wall painting in (Messina, Italy). Four spectroscopic techniques (X-ray Fluorescence, Raman, Attenuated Total Reflectance and Total Reflectance Infrared Spectroscopies) and six different spectrometers are tested to evaluate the impact of different setups. The novelty of the work is to use a systematic approach on this initial dataset using the entire spectroscopic energy range without any windows selection to solve problems linked with the manipulation of large analytes/materials to find an indistinct property of one or more spectral bands opening new frontiers in the dataset spectroscopic analyses.
光谱预处理数据和化学计量学工具是广泛应用于多个科学领域的分析方法，例如在考古学应用中。本文通过多仪器光谱研究的主成分分析，对有机和无机天然粉末颜料进行了系统分类。该方法允许获得基本和分子独特的基准，以指导和加速未知颜料及其配方的鉴定。这项研究是在一组 48 种粉末颜料上进行的，并在意大利墨西拿的一幅壁画上的实际样品上进行了测试。研究中测试了四种光谱技术（X 射线荧光、拉曼、衰减全反射和全反射红外光谱）和六种不同的光谱仪，以评估不同设置的影响。这项工作的新颖之处在于使用系统的方法对这个初始数据集进行分析，使用整个光谱能量范围，无需进行任何窗口选择，以解决与处理大型分析物/材料相关的问题，从而找到一个或多个光谱带的不明显特性，为数据集的光谱分析开辟新的前沿。
