Article
Spectroscopy
Huan Zhang, Xiaoyun Hu, Limei Liu, Junfu Wei, Xihui Bian
Summary: This study successfully utilized near infrared spectroscopy combined with chemometrics to quantitatively analyze the corn oil content in binary to hexanary edible blend oils. By employing spectral preprocessing and variable selection techniques, accurate prediction models were developed to determine the pure oil content in the blend oils.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Food Science & Technology
Lu Qiao, Yingchun Mu, Bing Lu, Xiuying Tang
Summary: In recent years, near-infrared (NIR) spectroscopy technique has been developed to objectively measure quality attributes for different food products. However, any change in measurement condition or instrumental response can lead to a decline in performance of the multivariate calibration model. Therefore, calibration maintenance is crucial for the widespread application of NIR technique in food analysis. This paper reviews common calibration maintenance methods based on different principles and introduces multivariate statistical evaluations for model acceptance. By presenting calibration maintenance applications in food quality analysis, the article demonstrates the effectiveness of this approach in improving model applicability and prediction accuracy. Further research on calibration maintenance for different food quality parameters is needed to achieve efficient and reliable application of NIR prediction in the food industry.
FOOD REVIEWS INTERNATIONAL
(2023)
Review
Food Science & Technology
Huiwen Yu, Lili Guo, Mourad Kharbach, Wenjie Han
Summary: NIRS is a fast and powerful analytical tool in the food industry, with multi-way analysis showing potential for solving complex data problems. The combination of multi-way analysis with NIRS in the food industry is expected to turn data into operational knowledge and improve the reliability of food analyses.
Article
Chemistry, Applied
Songguang Zhao, Selorm Yao-Say Solomon Adade, Zhen Wang, Jizhong Wu, Tianhui Jiao, Huanhuan Li, Quansheng Chen
Summary: In this study, near-infrared (NIR) spectroscopy combined with partial least squares (PLS), backpropagation neural network (BPANN), and their combination (PLS-BPANN) were used to monitor the total sugar content of kombucha. A total of 16 mathematical models were constructed and evaluated. The results showed that the PLS-BPANN model outperformed others, with a determination coefficient (R2p) of 0.9437 and a root mean square error of prediction (RMSEP) of 0.8600 g/L, indicating good verification results. The findings suggest that NIR coupled with PLS-BPANN can be a nondestructive and online technique for monitoring total sugar changes.
Article
Chemistry, Multidisciplinary
Cheng Guo, Jin Zhang, Wensheng Cai, Xueguang Shao
Summary: This study investigates the transferability of NIR models between different fruits using two case studies. A model for predicting strawberry soluble solids content (SSC) was established with acceptable accuracy, but directly applying this model to grape and apple spectra led to degraded performance. Spectral preprocessing improved predictions, but bias remained. Calibration transfer using SS-PFCE and PLS correction was found to effectively improve the prediction of grape and apple spectra. Therefore, calibration transfer may be a feasible way to improve the transferability of NIR models for multiple fruits.
APPLIED SCIENCES-BASEL
(2023)
Article
Food Science & Technology
Antoine Laborde, Francesc Puig-Castellvi, Delphine Jouan-Rimbaud Bouveresse, Luc Eveleigh, Christophe Cordella, Benoit Jaillais
Summary: This study successfully detected peanut flour adulteration in chocolate powder using NIR hyperspectral imaging and chemometrics, with adulterated pixel detection rates ranging from 0% to 17% in mixed samples.
Article
Agricultural Engineering
M. I. S. Verissimo, C. Soares, C. F. Moreirinha, M. T. S. R. Gomes
Summary: In this study, a method based on NIR spectroscopy was used to predict the pour point and ethanol content of biodiesel mixtures. The results showed that this method has good prediction capability and is faster and more convenient compared to the traditional ASTM D97-08 procedure.
BIOMASS & BIOENERGY
(2023)
Article
Chemistry, Medicinal
Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Summary: A perturbator based on deep learning was developed for variable selection in near-infrared spectral analysis. The perturbator was trained to derive positive and negative features from the spectra, and the weight of the perturbator layer can be used to evaluate the importance of the variables. Experimental results showed that the proposed method achieved comparable or better performance in terms of root mean squared error, and the selected spectral variables were interpretable in identifying key spectral features related to the prediction target.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Food Science & Technology
Xiaojing Chen, Jianxia Xue, Xiao Chen, Xinyu Zhao, Shujat Ali, Guangzao Huang
Summary: This paper studied the Gaussian process regression (GPR) for fruit traits detection using NIR spectroscopy, which can improve the accuracy and robustness of fruit traits detection by using the mean and variance of GPR as the predicted value and confidence.
FOOD QUALITY AND SAFETY
(2023)
Article
Food Science & Technology
Xiaojing Chen, Jianxia Xue, Xiao Chen, Xinyu Zhao, Shujat Ali, Guangzao Huang
Summary: This study explores the detection of fruit traits using near-infrared (NIR) spectroscopy through Gaussian process regression (GPR), using the mean and variance of GPR as the predicted value and confidence, respectively. The results show that GPR has a lower root mean squared error (RMSE) compared to traditional partial least squares regression (PLSR) on the test set. Additionally, using the variance of GPR effectively eliminates poorly predicted samples.
FOOD QUALITY AND SAFETY
(2023)
Article
Chemistry, Applied
Andrea Machynakova, Mateus P. Schneider, Liudmyla Khvalbota, Olga Vyviurska, Ivan Spanik, Adriano A. Gomes
Summary: A new method combining infrared spectroscopy and multivariate models was developed to characterize Slovak Tokaj Selection wines, successfully predicting the putna index with high accuracy.
Article
Chemistry, Analytical
Bai Xue, Glenn Cloud, Sergey Vishnyakov, Zubin Mehta, Evan Ramer, Feng Jin, Meiping Song, Chein- Chang
Summary: A novel method for NIR spectroscopy spectra standardization is proposed in this paper. Most existing methods for standardization require spectral data sets from both primary and secondary instruments for validation, which limits their usage. This paper investigates the issue of spectrum data order and develops a different approach based on statistical signal processing. The developed method compensates for distortion and transfers the second order statistic from the primal spectra to the secondary spectra, allowing estimation regardless of the sample statistic order. Application-driven experiments and a comparison to PDS are conducted to demonstrate the extended usage of the method in NIR spectra standardization.
ANALYTICA CHIMICA ACTA
(2023)
Article
Multidisciplinary Sciences
Mariana Santos-Rivera, Amelia Woolums, Merrilee Thoresen, Ellianna Blair, Victoria Jefferson, Florencia Meyer, Carrie K. Vance
Summary: This study analyzed the NIR spectral profile of blood plasma from dairy calves infected with M. haemolytica to diagnose BRD, with high accuracy, sensitivity, and specificity. The results demonstrate the potential of NIRS as a diagnostic and monitoring tool of BRD in cattle over time, showing physiological and biochemical changes in the bloodstream during infection.
SCIENTIFIC REPORTS
(2021)
Article
Food Science & Technology
Denis Yegon, Nelson K. Ojijo, Thorsten Tybussek, Willis Owino
Summary: In this study, a portable NIR spectroscopy combined with chemometrics was used for the detection of BFPP adulteration. The results showed that two-class models had high reliability, with sensitivity and specificity above 0.98 and error below 0.01. Four-class models achieved sensitivity and specificity above 0.68 and error below 0.276. The PLSR models had correlation coefficients above 0.88 and root mean square error below 6.20%, with LODs below 13.79%. Therefore, NIR spectroscopy has promising potential for rapid screening of BFPP adulterations.
INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY
(2023)
Review
Instruments & Instrumentation
Jiashun Fu, Hai-Dong Yu, Zhe Chen, Yong-Huan Yun
Summary: This paper discusses the importance of wavelength selection in near-infrared spectroscopy and proposes a hybrid strategy to overcome the curse of dimensionality. The hybrid strategy, which combines multiple methods, has been proven effective in selecting informative variables from high-dimensional NIR spectra. The paper systematically classifies and explains different hybrid methods, and suggests two forms of developing new hybrid methods based on existing single variable selection methods. Recommendations are also presented to promote the development and application of hybrid methods for analyzing NIR spectra in the future.
INFRARED PHYSICS & TECHNOLOGY
(2022)
Article
Spectroscopy
Zh. E. Ozbekova, A. A. Abdyldaev, A. A. Kulmyrzaev
Summary: This study compared two drying methods for cow and yak muscles, finding that freeze drying caused less discoloration. Additionally, analysis of fluorescence spectra allowed for accurate prediction of chemical composition and color characteristics of the muscles.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Leo Mandic, Ivan Ljubic, Iva Dzeba
Summary: In this study, a combined experimental and computational approach was used to investigate the photoexcitation and photodegradation mechanisms of Doxazosin (DOX). The results provide valuable insights into the primary events following the photoexcitation of DOX and its potential applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiufeng Wang, Yao Jin, Wenhui Ai, Siqi Wang, Zhiqing Zhang, Ting Zhou, Fang Wang, Guodong Zhang
Summary: This study successfully synthesized near infrared fluorescence Ag2S quantum dots (QDs) and developed a dual-mode sensor for sulfide anion using the excellent oxidase-like characteristics of manganese dioxide (MnO2) nanosheets. The sensor showed a wider detection range, higher sensitivity, and shorter reaction time, making it suitable for highly selective detection of sulfide in different concentration ranges.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yafei Li, Yanming Ma, Chuantao Zheng, Di Yu, Lien Hu, Shuo Yang, Fang Song, Yadan Li, Shuanghai Liu, Zhanrui Zhang, Yu Zhang, Yiding Wang, Frank K. Tittel
Summary: To effectively monitor gas explosion and coal spontaneous combustion in coal mine, an intrinsically safe and explosion-proof dual-gas sensor system was developed for methane (CH4) and carbon monoxide (CO) measurement. The system achieved different measurement ranges using laser scanning and gas cells, and improved stability and accuracy through gas pre-treatment and temperature compensation algorithm.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Nichole O'Neill, Thamires A. Lima, Fabio Furlan Ferreira, Nicolas J. Alvarez, Reinhard Schweitzer-Stenner
Summary: This study determines the main fibril axis of GHG gel-forming fibrils using various techniques and compares the results with simulated data. The analysis suggests that the hydrophobic xz-surfaces of GHG fibrils could be a good target for the adsorption of hydrophobic drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Mengyuan Liu, Hanchuang Zhu, Yikun Fang, Caiyun Liu, Xinke Li, Xiaohui Zhang, Lixue Ma, Kun Wang, Miaohui Yu, Wenlong Sheng, Baocun Zhu
Summary: ABHS is an efficient fluorescent probe that can accurately and sensitively detect Al3+ with strong resistance to interference. It also demonstrates excellent detection and imaging capabilities in complex real samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Ahmed S. El-Shafie, Evana Rahman, Yasser Gadelhak, Rehab Mahmoud, Marwa El-Azary
Summary: The recycling of waste mandarin peels into biochar (MRBC) has been used as a high performance and cost-effective adsorbent for treating polluted wastewater effluents. Batch adsorption studies were conducted to analyze the adsorption competency of MRBC on two dyes, methylene blue (MB) and basic fuchsin (BF), either in individual solutions or binary combinations. The results showed that MRBC was capable of effectively removing a high percentage of both dyes. However, the adsorption capacity decreased when the dyes were combined. The cost estimation of MRBC production and wastewater treatment indicated that both were relatively low.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Anindita Bhatta, Jahnabi Upadhyaya, Dipak Chamlagai, Lincoln Dkhar, Pynskhemborlang T. Phanrang, Mohan Rao Kollipara, Sivaprasad Mitra
Summary: Derivatives of thiazole-pyrazole fused benzo-coumarin compounds were synthesized and their photophysical properties were investigated. The synthesized coumarin compounds showed potential as therapeutic agents for Alzheimer's disease, inhibiting acetylcholinesterase activity. The presence of human serum albumin was found to affect the inhibition activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yongwei Duan, Quancheng Liu, Yiju Zhu, Qi Zhang, Xiaohui Duan, Hu Deng, Liping Shang
Summary: In this study, the phase transition of CL-20 was observed using terahertz spectroscopy, and quantum chemical calculations were employed to analyze the vibrations. The results indicated changes in the vibrations of CL-20 before and after phase transition.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yuefeng Gao, Sai Xu, Baojiu Chen
Summary: This study synthesized Cs2NaInCl6 nanocrystals co-doped with Sb3+ and Tb3+ ions as probes for copper ions detection in lubricating oil. The introduction of Sb3+ effectively reduced the band gap of the host material and enabled energy transfer pathway for Tb3+ emission. The doped Tb3+ ions resulted in the suppression of emission due to electron transfer. The Cs2NaInCl6: 2.5 %Sb3+, 40 %Tb3+ NCs exhibited superior sensitivity and selectivity for copper ions detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yu Liu, Yue Zhang, Changyao Liu, Ce Wang, Baocai Xu, Li Zhao
Summary: A highly sensitive detection platform for heparin was developed using a cationic fluorescent dye (cresyl violet acetate) as a fluorescence probe. The platform demonstrated high selectivity towards heparin and achieved detection in both HEPES solution and serum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Lopamudra Roy, Nivedita Pan, Susmita Mondal, Ria Ghosh, Md. Nur Hasan, Neha Bhattacharyya, Soumendra Singh, Kallol Bhattacharyya, Arpita Chattopadhyay, Samir Kumar Pal
Summary: The study focuses on the interaction between reactive oxygen species (ROS) and a spectroscopic probe called Rose Bengal (RB), encapsulated in nanoscopic sodium dodecyl sulphate (SDS) micelles and entrapped in microscopic nylon 66 solid matrix. The research demonstrates efficient interaction between ROS and RB-SDS, and investigates the mechanism of hydroxyl radicals generation. Based on these findings, a prototype device utilizing RB embedded in a nylon thin film for quantification of ROS in extracellular fluids and food materials was developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiaosong Sun, Qihao Cui, Wenyue Dong, Qian Duan, Teng Fei
Summary: Conjugated porous polymers (CPPs) are promising sensing materials and their application in aqueous media is limited. In this study, we synthesized CPPs with porous structure and prepared nanoparticles, enabling efficient photoluminescence sensing of nitroaromatic explosives in aqueous phase.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Maria Cristina Caggiani, Germana Barone, Paolo Mazzoleni
Summary: Raman spectroscopy is commonly used for studying glassy materials in cultural heritage, but it is more difficult to interpret the spectra and apply the technique with portable instruments. In contrast, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) can be used in archaeometric investigations as it is portable and non-invasive. However, there is limited application of this technique to historical glasses. This exploratory work demonstrates the potential of DRIFTS, in combination with portable X-ray Fluorescence (pXRF) and EDS microanalyses, for studying the composition and alteration of glass samples in cultural heritage.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)