Article
Chemistry, Multidisciplinary
Maria Lasalvia, Vito Capozzi, Giuseppe Perna
Summary: Vibrational spectroscopy combined with multivariate analysis techniques has considerable potential for establishing reliable diagnostic models.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Analytical
Juliana Melo Duarte, Nadia Gabrielle Silva Sales, Jez Willian Batista Braga, Candice Bridge, Mark Maric, Marcelo Henrique Sousa, Juliano de Andrade Gomes
Summary: The aim of this study was to develop a methodology to distinguish automotive paint samples based on the make of the vehicle and its color shade. In-situ analysis of 143 white samples was conducted using Fourier transform infrared spectroscopy and coupled microscopy. Principal component analysis and partial least squares discriminant analysis were used for data analysis, resulting in high classification accuracy.
Article
Automation & Control Systems
Muhammad Naeim Mohamad Asri, Rajesh Verma, Naji Arafat Mahat, Nor Azman Mohd Nor, Wan Nur Syuhaila Mat Desa, Dzulkiflee Ismail
Summary: In this study, the non-destructive technique Raman spectroscopy combined with chemometrics was used to analyze black gel ink samples. The application of Partial Least Square-Discriminant Analysis (PLS-DA) showed accurate classification and prediction of the ink samples. Furthermore, the use of UMAP exploration proved effective in reducing misclassification caused by large datasets.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Food Science & Technology
Onur Ozdikicierler
Summary: Differences in fatty acid and sterol composition helped to distinguish eight varieties of virgin olive oil samples from different regions of Turkey. The South Aegean olive oils were significantly different from the rest, mainly due to specific sterol and fatty acid variables. The analysis showed better prediction capabilities for models from South Aegean and North Aegean regions compared to others.
EUROPEAN FOOD RESEARCH AND TECHNOLOGY
(2021)
Article
Automation & Control Systems
Benjamin Mahieu, El Mostafa Qannari, Benoit Jaillais
Summary: This paper introduces how to evaluate the relative importance of variables in predicting the response using the VIP index in partial least squares (PLS) regression, and proposes a permutation test to assess the significance of the VIP values of a given subset of variables. A fast variable selection procedure is also presented.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Review
Polymer Science
Camille Gillet, Ferhat Tamssaouet, Bouchra Hassoune-Rhabbour, Tatiana Tchalla, Valerie Nassiet
Summary: This paper reviews the study on the hygrothermal ageing of epoxy resins and epoxy matrix composite materials and aims to confirm and refute correlations through statistical analysis, while determining the most important parameters for further research. The results show differences in qualitative parameters and confirm correlations in quantitative variables, suggesting that the models used may be inappropriate for certain materials.
Article
Psychology, Biological
Matthew Kramer, Paul. J. J. Weldon
Summary: Composite scores combine multiple measures to simplify data analysis and capture important features of underlying variables. In ethological studies, there are four approaches to creating composite scores: ad hoc assignment, discriminant analysis, principal components analysis, and partial least squares. Researchers can choose the most suitable approach based on their research needs.
Article
Instruments & Instrumentation
Natasa Radosavljevic Stevanovic, Milena Jovanovic, Federico Marini, Slavica Razic
Summary: Heroin is frequently seized in Southeastern Europe, with Serbia playing a key role in its suppression. This research aims to provide a scientific approach for analyzing seized heroin and determining its concentration range. By using ATR FT-IR technique combined with chemometric methods, such as PCA, cluster analysis, and partial least squares, heroin samples can be classified and their concentration range determined accurately.
APPLIED SPECTROSCOPY
(2021)
Article
Engineering, Environmental
Gurusamy Saravanan, Srikrishnaperumal Thangam Ramesh
Summary: Landfill mining is a sustainable process of clearing waste from old landfills. This study analyzed the characteristics and heavy metal concentrations in soil like material (SLM) and refuse derived fuel (RDF) recovered from landfill mining in Tiruchirappalli, India. The results showed higher concentrations of parameters and heavy metals in the winter season. Correlation analysis revealed significant correlations between heavy metals, particularly copper and zinc. Cluster analysis showed similarities between months in each season. Principal component analysis identified lead, copper, and zinc as the major contributors to heavy metal loading in SLM, and fixed carbon in RDF.
STOCHASTIC ENVIRONMENTAL RESEARCH AND RISK ASSESSMENT
(2023)
Article
Plant Sciences
Xiang Zhao, Yingying Liu, Jigang Li, Hui Zhang, Lingyun Jia, Qinzheng Hou, Kun Sun
Summary: This study investigated the seed characteristics of 35 samples from 21 Oxytropis species in northwest China and found different seed shapes and sculpturing patterns. Seed shape was useful for species identification, while sculpturing patterns varied greatly and were not suitable for species differentiation.
Article
Chemistry, Analytical
Kashif Shahzad, Haq Nawaz, Muhammad Irfan Majeed, Rimsha Nazish, Nosheen Rashid, Ayesha Tariq, Samra Shakeel, Anam Shahzadi, Sadia Yousaf, Nimra Yaqoob, Wajeeha Hameed, Sana Sharif
Summary: Surface-enhanced Raman spectroscopy was used to characterize and compare different types of tuberculosis. Two subgroups of SERS spectra were observed in extra-pulmonary TB due to biochemical features. PCA and PLS-DA successfully differentiated tuberculosis classes from healthy controls, with high sensitivity and specificity.
ANALYTICAL LETTERS
(2022)
Article
Chemistry, Analytical
Ayesha Tariq, Muhammad Rizwan Javed, Muhammad Irfan Majeed, Haq Nawaz, Nosheen Rashid, Sadia Yousaf, Anam Ijaz, Noor ul Huda, Hira Tahseen, Abdul Naman, Saima Aziz, Rabiah Tariq, Roger M. Pallares
Summary: A new method using surface-enhanced Raman spectroscopy (SERS) was developed to monitor DNA mutations in Aspergillus niger to enhance cellulase production. DNA mutations were introduced into A. niger fungus using CRISPR-Cas9 and isolated for SERS analysis. Specific spectral features associated with the mutated DNA bases were identified. The changes at specific wavenumbers were successfully differentiated by PCA and PLS-DA, and the accuracy of discrimination reached 100% with PLS-DA. These findings provide new opportunities for rapid and accurate characterization of industrially-relevant biological samples.
ANALYTICAL LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Eleonora Truzzi, Caterina Durante, Davide Bertelli, Benedetta Catellani, Samuele Pellacani, Stefania Benvenuti
Summary: In this study, the applicability of ATR-FTIR and chemometric tools in recognizing essential oils was evaluated, demonstrating their potential for sensitive and accurate differentiation of different types of essential oil samples.
Article
Chemistry, Analytical
Saba Akbar, Muhammad Irfan Majeed, Haq Nawaz, Nosheen Rashid, Ayesha Tariq, Wajeeha Hameed, Samra Shakeel, Ghulam Dastgir, Rana Zaki Abdul Bari, Maham Iqbal, Amna Nawaz, Maria Akram
Summary: In this study, centrifugal filtration was used to separate high molecular weight fractions from human serum, and the filtrate was analyzed using surface-enhanced Raman spectroscopy (SERS) to overcome the dominance of high molecular weight proteins in serum. The SERS approach was capable of potentially targeting small circulating biomarkers dominated by the high molecular weight fraction in unmodified serum. The spectra of cancerous serum filtrate fractions differed from healthy samples, with distinctive peaks identified at specific wave numbers. Additionally, the application of principal component analysis (PCA) and partial least squares - discriminant analysis (PLS-DA) allowed for accurate classification of cancerous and healthy serum samples with high sensitivity and specificity.
ANALYTICAL LETTERS
(2022)
Article
Chemistry, Analytical
Wenxia Sun, Shenghong Wu, Pengjian Zhu, Shimin Deng, Xin Zhou, Xiaohua Liu, Jing Zhao, Weimin Zhang, Xiaoxia Gao, Xiaoying Chen
Summary: This study compared the quality and chemical constituents of natural and artificial agarwood induced by physical injury, chemical inducer, and chemical plus fungal infection. The optimal agarwood heating temperature was determined and fingerprints of agarwood were established. The results showed that agarwood induced by the physical method was more similar to natural agarwood, and benzylacetone, baimuxinal, and guaiol were significant for agarwood incense.
ANALYTICAL LETTERS
(2022)
Article
Automation & Control Systems
Haifei Peng, Jian Long, Cheng Huang, Shibo Wei, Zhencheng Ye
Summary: This paper proposes a novel multi-modal hybrid modeling strategy (GMVAE-STA) that can effectively extract deep multi-modal representations and complex spatial and temporal relationships, and applies it to industrial process prediction.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2024)