Review
Biochemistry & Molecular Biology
Nur Cebi, Hatice Bekiroglu, Azime Erarslan
Summary: Vibrational spectroscopy combined with multivariate chemometrics has important applications in food quality and safety, providing fingerprint information for metabolomic constituents in a high-throughput, cost-effective, and rapid way. It can detect and quantify key constituents and identify different microorganism species.
Article
Engineering, Chemical
Luisa L. Monteiro, Paulo Zoio, Bernardo B. Carvalho, Luis P. Fonseca, Cecilia R. C. Calado
Summary: This study compared the performance of a benchtop Fourier Transform (FT) NIR spectrometer and a prototype of a portable, miniaturized near-infrared spectrometer (miniNIR) in detecting and quantifying contaminants in biodiesel and biodiesel blends. The FT-NIR spectra-based PCA-LDA models accurately predicted the contaminants in biodiesel and biodiesel blends with high accuracies (75% to 95%), while the PLS regression models accurately predicted the concentration of contaminants in biodiesel and the concentration of biodiesel in diesel/biodiesel blends (coefficients of determination between 0.83 and 0.99, and low prediction errors). The miniNIR prototype's PCA-LDA models achieved good accuracies in predicting target contaminants (between 66% and 86%), and the PLS model reasonably predicted the biodiesel concentration in diesel (coefficient of determination of 0.68), indicating the device's potential for preliminary biodiesel analysis and potential cost and portability advantages for biodiesel quality control.
Article
Agriculture, Multidisciplinary
Liu Zhang, Dong Wang, Jincun Liu, Dong An
Summary: In this study, a novel model combining hyperspectral imaging and incremental learning was proposed to solve the problem of authenticity identification of maize seed varieties. The model achieved high correct acceptance rate and correct rejection rate and outperformed other models in the experiments.
COMPUTERS AND ELECTRONICS IN AGRICULTURE
(2022)
Article
Plant Sciences
Emmanuel Ekene Okere, Alemayehu Ambaw, Willem Jacobus Perold, Umezuruike Linus Opara
Summary: This study investigated the detection of bruises in fresh pomegranate fruit using hyperspectral imaging technique. The results showed that by reducing the data size and optimizing the classification model, accurate detection of bruise severity in pomegranate fruit can be achieved. This study provides the foundation for practical farm and packhouse applications.
FRONTIERS IN PLANT SCIENCE
(2023)
Article
Chemistry, Analytical
Elainy Virginia dos Santos Pereira, David Douglas de Sousa Fernandes, Mario Cesar Ugulino de Araujo, Paulo Henrique Goncalves Dias Diniz, Maria Ines Sucupira Maciel
Summary: This study demonstrated the feasibility of using a miniaturized NIR spectrophotometer in conjunction with the iSPA-PLS-DA method for on-site authentication of goat milk, ultimately proving the high accuracy and cost-effectiveness of this approach in identifying raw goat milk.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Applied
Ellen Souza de Almeida Duarte, Valber Elias de Almeida, Gean Bezerra da Costa, Mario Cesar Ugulino de Araujo, Germano Veras, Paulo Henrique Goncalves Dias Diniz, David Douglas de Sousa Fernandes
Summary: The study showed that NIR spectroscopy and CACHAS can be used to determine the cassava starch content in wheat flour, with NIR spectroscopy being more suitable for definitive quantitative and qualitative analysis, while CACHAS can only provide an alternative preliminary analysis.
Article
Multidisciplinary Sciences
Geise Santos, Tiago Tavares, Anderson Rocha
Summary: The particularities in individuals' style of walking have been studied for biometric identification. The results show that physical characteristics play a bigger role in identifying individuals than walking patterns. However, learning individuals' walking patterns can still be achieved in a verification setup, with periodic components being more significant in the learning process.
SCIENTIFIC REPORTS
(2022)
Article
Multidisciplinary Sciences
M. Murugappan, A. Mutawa
Summary: Facial emotion recognition is crucial in interpersonal communication and social life improvement, with recent developments focusing on using geometric features and computer-generated markers for classification. The proposed triangulation method achieved a high classification rate for distinguishing six emotional expressions.
Article
Engineering, Electrical & Electronic
Hang Du, Hailin Shi, Yinglu Liu, Dan Zeng, Tao Mei
Summary: This paper addresses the challenge of NIR-VIS masked face recognition during the COVID-19 pandemic, proposing solutions for mask occlusion and lack of masked face data by introducing a novel heterogeneous training method and utilizing 3D face reconstruction technology to achieve domain-invariant face representation. Extensive experiments on three NIR-VIS face datasets demonstrate the effectiveness and cross-dataset-generalization capacity of the proposed method.
IEEE SIGNAL PROCESSING LETTERS
(2021)
Article
Computer Science, Theory & Methods
Mandi Luo, Xin Ma, Zhihang Li, Jie Cao, Ran He
Summary: The proposed method introduces a Saliency Search Network (SSN) to extract domain-invariant identity features for NIR-VIS HFR, addressing the challenges posed by modality gaps and occlusions. By automatically searching for efficient parts of face images and guided by an information bottleneck network, it effectively deals with modality discrepancy and occlusions.
IEEE TRANSACTIONS ON INFORMATION FORENSICS AND SECURITY
(2021)
Article
Chemistry, Analytical
Flavio M. de Andrade, Rafaella Sales, Neirivaldo C. da Silva, Maria Fernanda Pimentel
Summary: This study presents a novel multivariate calibration method using virtual standards for the on-line monitoring of alkyl-esters content during biodiesel production. By mathematically mixing spectra from pure components and performing an adjustment, the need for calibration samples is greatly reduced, resulting in similar predictive results compared to conventional methods.
Article
Chemistry, Applied
Gean Bezerra da Costa, David Douglas Sousa de Fernandes, Germano Veras, Paulo Henrique Goncalves Dias Diniz, Amanda Duarte Gondim
Summary: The main biofuels produced on an industrial large scale are biodiesel and ethanol, which are the most economically viable and widely implemented solutions to replace conventional fossil fuels from a greener and more sustainable perspective. In this paper, near-infrared (NIR) spectroscopy was used to discriminate biodiesel/diesel (B7) blends regarding the synthesis route and oil feedstock of biodiesels simultaneously, presenting an opportunity to produce fully renewable biodiesel.
JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY
(2023)
Article
Acoustics
Aveen Dayal, Sreenivasa Reddy Yeduri, Balu Harshavardan Koduru, Rahul Kumar Jaiswal, J. Soumya, M. B. Srinivas, Om Jee Pandey, Linga Reddy Cenkeramaddi
Summary: This study proposes a lightweight deep CNN model for background sound classification in practical human speech signals, achieving an overall classification accuracy of 95.2%.
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA
(2022)
Article
Engineering, Electrical & Electronic
Weipeng Hu, Haifeng Hu
Summary: This study proposes a novel approach to address the problem of near-infrared and visual face matching in Heterogeneous Face Recognition. The approach consists of three key components, including Modality-Invariant (MI) loss, Orthogonal Modality Disentanglement (OMD), and Deep Representation Alignment (DRA), aiming to reduce the modality gap, eliminate residual variations, and purify identity information. Experimental results demonstrate that the proposed method outperforms state-of-the-art methods.
IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS FOR VIDEO TECHNOLOGY
(2022)
Article
Computer Science, Artificial Intelligence
Chung-Feng Jeffrey Kuo, Jagadish Barman, Chun-Chia Huang
Summary: In this study, repeating patterns on printed fabric were extracted and analyzed using various methods. The results showed the feasibility of using fast Fourier transform to establish a database of repeating patterns. The average time for automatic pattern extraction was 10 seconds per image. The developed similarity analysis had high accuracy, sensitivity, and specificity, making it suitable for analyzing all printing patterns.
EXPERT SYSTEMS WITH APPLICATIONS
(2023)
Article
Chemistry, Analytical
Danubio Leonardo Bernardino Oliveira, Lavinia Hannah de Souza Pereira, Mateus Pires Schneider, Ygor Jacques Agra Bezerra Silva, Clistenes Williams Araujo Nascimento, Peter van Straaten, Yuri Jacques Agra Bezerra Silva, Adriano de Araujo Gomes, Germano Veras
Summary: The study introduced and tested a bio-inspired variable selection method, Firefly intervals Partial Least Square Regression (FF-iPLSR), to predict REEs and physical properties in soils. The method showed promising results when applied to six soil profiles from the Brazilian semiarid region, particularly for sand, silt, and clay.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Applied
Adenilton C. da Silva, Livia P. D. Ribeiro, Ruth M. B. Vidal, Wladiana O. Matos, Gisele S. Lopes
Summary: The study recommends the use of alcohol-based hand sanitizers to minimize contamination and spread of COVID-19. Near infrared (NIR) spectroscopy and chemometrics are proven to be effective in identifying conforming and non-conforming hand sanitizer samples based on ethanol concentration. The classification models showed high accuracy in both validation and test samples, indicating that NIR spectroscopy and chemometrics are promising strategies for quality control of hand sanitizers.
JOURNAL OF NEAR INFRARED SPECTROSCOPY
(2021)
Review
Chemistry, Applied
Adriano de Araujo Gomes, Silvana M. Azcarate, Paulo Henrique Gonsalves Dias Diniz, David Douglas de Sousa Fernandes, Germano Veras
Summary: Food analysis is crucial for ensuring the quality and integrity of food products, and selecting effective variables is key to improving the accuracy and robustness of models. By discarding non-informative and redundant signals, more accurate and interpretable models can be established.
Article
Chemistry, Applied
Ellen Souza de Almeida Duarte, Valber Elias de Almeida, Gean Bezerra da Costa, Mario Cesar Ugulino de Araujo, Germano Veras, Paulo Henrique Goncalves Dias Diniz, David Douglas de Sousa Fernandes
Summary: The study showed that NIR spectroscopy and CACHAS can be used to determine the cassava starch content in wheat flour, with NIR spectroscopy being more suitable for definitive quantitative and qualitative analysis, while CACHAS can only provide an alternative preliminary analysis.
Article
Chemistry, Physical
Anna Luiza B. Brito, Jose P. L. Roque, Isa Sidir, Rui Fausto
Summary: 5-Chlorosalicylaldehyde is an important chemical used in the synthesis of fragrances, dyes, and pharmaceuticals, exhibiting four different conformers. Only the most stable conformer is found in low-temperature matrices, while UV irradiation can successfully convert it into a higher-energy form.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Analytical
Angelo Jamil Maia, Rennan Cabral Nascimento, Ygor Jacques Agra Bezerra da Silva, Clistenes Williams Araujo do Nascimento, Wanderson de Sousa Mendes, Jose Germano Veras Neto, Jose Coelho de Araujo Filho, Tales Tiecher, Yuri Jacques Agra Bezerra da Silva
Summary: The input of potentially toxic elements (PTE) in river basins is a major environmental problem. Traditional analytical methods for determining PTE concentrations are time consuming, expensive, and rely on hazardous reagents. This study aims to apply near-infrared (NIR) spectroscopy as an alternative method for predicting PTE concentrations in the Ipojuca river basin. The results show that NIR spectroscopy can be a viable alternative assessment tool, even in large areas with geochemical and pedological heterogeneity.
MICROCHEMICAL JOURNAL
(2022)
Article
Spectroscopy
Anna Luiza B. Brito, Carlotta Brueggen, Gulce Ogruc Ildiz, Rui Fausto
Summary: This study utilized Raman spectroscopy to investigate the impact of menopause on hair growth, revealing a decrease in hair cuticle thickness and the prevalence of disulphide bonds. Through a novel chemometrics approach, statistical models for hair sample classification were successfully developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Editorial Material
Chemistry, Applied
Sergio L. C. Ferreira, Ieda S. Scarminio, Germano Veras, Marcos A. Bezerra, Jucelino B. da Silva
Article
Chemistry, Physical
Anna Luiza B. Brito, Licinia L. G. Justino, Berna Catikkas, Susy Lopes, Gulce O. Ildiz, Rui Fausto
Summary: This study investigated the molecular structure, conformational space, and UV-induced reactions of 2-aminoacetanilide (2AA) using matrix isolation infrared spectroscopy and quantum chemical calculations. It was found that 2AA exists in four conformers, with the trans-amide conformer undergoing selective conversion upon UV irradiation. The results provide important insights into the molecular structure and photochemical reaction mechanisms.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Anna Luiza B. Brito, Susy Lopes, Gulce Ogruc Ildiz, Rui Fausto
Summary: In this study, the structure and vibrational spectra of BPCA were investigated in both the crystalline phase and in cryogenic matrices. The results showed that the intermolecular interactions in the crystal did not significantly affect the intramolecular vibrational potential. The UV irradiation of matrix-isolated BPCA resulted in the conversion of the conformer and decarbonylation reaction. This study provides fundamental data for understanding the physicochemical behavior of BPCA and its applications in supramolecular chemistry.
Article
Food Science & Technology
Sheila Oliveira, Ellen Duarte, Mirelly Gomes, Noemi Nagata, David Douglas de Sousa Fernandes, Germano Veras
Summary: Cachasa is a popular Brazilian alcoholic beverage made from fermented sugarcane juice. It has a significant economic impact on the northeastern region of Brazil and is known for its high-quality production in the Brejo microregion. Analyzing the geographical origin and quality parameters of cachasa using near-infrared spectroscopy and chemometric algorithms provides reliable and efficient methods for producers and the industry.
FOOD RESEARCH INTERNATIONAL
(2023)
Article
Biochemistry & Molecular Biology
Giovanna Abrantes, Valber Almeida, Angelo Jamil Maia, Rennan Nascimento, Clistenes Nascimento, Ygor Silva, Yuri Silva, Germano Veras
Summary: Soil is an important natural resource, and the presence of excessive metals can decrease environmental quality. Analyzing soil metal contents can be costly and time consuming, but near-infrared spectroscopy coupled with chemometric tools can offer a cost-effective alternative. This study evaluated the performance of the Firefly algorithm in predicting metals in river basin soils and found that it outperformed deterministic algorithms in certain cases.
Article
Chemistry, Multidisciplinary
David Douglas S. Fernandes, Cleildo P. Santana, Felipe Hugo A. Fernandes, Hilthon A. Ramos, Ana Claudia D. Medeiros, Germano Veras
Summary: The aim of this study was to develop a fast, simple and accurate analytical method for the classification of reference tablet analgesic drugs containing dipyrone, orphenadrine and caffeine using DSC and VNIRS associated with one-class chemometric classification algorithm. The results showed that the chemometric models based on PCA and DD-SIMCA achieved 100% sensitivity, specificity, and accuracy, indicating that this method is a good alternative for quality control of pharmaceutical samples.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2023)
Review
Chemistry, Analytical
Mariana Gaiao Calixto, Hilthon Alves Ramos, Lucas Silva Verissimo, Vitor Dantas Alves, Ana Claudia D. Medeiros, Felipe Hugo Alencar Fernande, Germano Veras
Summary: This review explores the applications of chemometric pattern recognition tools in analyzing herbal drugs in the past six years. Herbal drugs face various challenges in terms of quality control and identification, and chemometrics offer solutions to obtain a wealth of data.
CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Germano Veras, Vitor D. Alves, Hilthon A. Ramos, Mirelly Gomes, Leda Figueiredo, Emilly V. S. Matias
Summary: This article presents data on Brazilian scientific production and human resources training in the field of Chemometrics. Brazil's scientific production in this field is growing proportionally faster than the rest of the world, making it one of the leading producers of knowledge. Chemometrics, which has a history of fifty years, has reached maturity in terms of publication numbers and human resources training, but there is still an increasing trend.
Article
Chemistry, Analytical
Qian Wu, Li Tian, Xiangyu Shan, Huiling Li, Chao Li, Juan Lu
Summary: A novel ECL sensor was developed by modifying Fe3CuO4-Ru(bpy)3+ and GO-CdS@ZnS on the electrode for the detection of permethrin. The sensor exhibited high sensitivity and a wide detection range.
Article
Chemistry, Analytical
Tingting Gong, Lei Liao, Bingying Jiang, Ruo Yuan, Yun Xiang
Summary: In this study, a fluorescent biosensing system for high sensitivity detection of MT was established using a new Ag+-stabilized DNA triplex probe (Ag+-SDTP) combined with catalytic hairpin assembly (CHA) and CRISPR/Cas12a signal enhancements. The sensing method is able to selectively detect MT from other non-specific molecules and can achieve low level detection of MT in diluted human serums, demonstrating its potential for monitoring disease-specific MT biomarker at trace levels.
Article
Chemistry, Analytical
Estrella Sanz Rodriguez, Kyra Wood, Paul R. Haddad, Brett Paull
Summary: This study presents a simple, rapid, and reliable method for determining boron in aqueous solutions using suppressed ion chromatography coupled to electrospray ionisation-triple quadrupole mass spectrometry. The method achieved a low limit of detection and demonstrated excellent analytical performance.
Article
Chemistry, Analytical
Aline Cournut, Paul Moustiez, Yannick Coffinier, Christine Enjalbal, Claudia Bich
Summary: Alzheimer's disease is a major cause of senile dementia and is characterized by the aggregation of neurofibrillary tangles and amyloid plaques in the brain. The A beta 1-42 peptide is considered the primary cause of neurotoxicity due to its insolubility and subsequent aggregation. A beta 1-42 and A beta 1-40 have been identified as relevant biomarkers for AD diagnosis, and SurfaceAssisted Laser Desorption/Ionization Mass Spectrometry (SALDI-MS) was used to monitor the A beta 1-42/A beta 1-40 ratio without prior sample treatment.
Article
Chemistry, Analytical
Dotse Selali Chormey, Buse Tugba Zaman, Tulay Borahan Kustanto, Sezin Erarpat Bodur, Suleyman Bodur, Elif Ozturk Er, Sezgin Bakirdere
Summary: This review provides an overview of the harmful effects of endocrine disrupting chemicals (EDCs) on human health and introduces the methods for analyzing EDCs. Recent research has focused on using green chemicals, such as deep eutectic solvents (DESs), for microextraction to ensure environmental safety.
Article
Chemistry, Analytical
Yan Zhang, Renfeng Xu, Jingjing Wu, Zhenghong Zhang, Yuhuang Wang, Hongqin Yang, Sheng Zhang
Summary: This study visualized the pore-like structures in prostate cancer cell membranes after treatment with the anticancer drug paclitaxel, demonstrating its mechanism of action related to oxidative damage.
Article
Chemistry, Analytical
Chihong Ma, Qin Zhou, Jinjin Shi, Hua Gao, Di Huang, Huimin Xue, Han Wang, Zhenzhong Zhang, Sen Yang, Junli Zhang, Kaixiang Zhang
Summary: We developed a CRISPR-empowered electrochemical biosensor, named PER-E-CRISPR, for amplification-free and sensitive detection of miR-21. The biosensor combines the advantages of CRISPR/Cas13a and primer exchange reaction (PER) for target amplification. Under optimized conditions, the PER-E-CRISPR assay exhibits a linear range from 10-13 to 10-7 M and a limit of detection of 30.2 fM. The biosensor shows excellent performance in actual plasma, indicating promising prospects for miRNA detection in molecular diagnosis.
Article
Chemistry, Analytical
Gang Liang, Jie Zhao, Yufei Gao, Tao Xie, Jianhui Zhen, Ligang Pan, Wenwen Gong
Summary: Molecular docking (MD) analysis is widely used for studying the interaction between aptamers and small molecules. This study established steady-state aptamers of tertiary structures (SATS) using specific aptamers of tetracycline antibiotics as docking models. Molecular docking results revealed multiple binding sites in the SATS of aptamers, with significant variations in binding free energy (BFE) and docking score (DS). The study also proposed a method for MD analysis based on SATS, providing insights into binding mode and predicting binding sites.
Article
Chemistry, Analytical
Yixuan Xu, Changchang Teng, Huiping Dang, Dalong Yin, Lifeng Yan
Summary: Stable organic radical molecules with high NIR fluorescence quantum efficiency have been synthesized and encapsulated into nanoparticles, which show great potential for both photodynamic therapy (PDT) and photothermal therapy (PTT) of tumors.
Article
Chemistry, Analytical
Yu Su, Dandan Yang, Yanjie Wang, Jie Ding, Lan Ding, Daqian Song
Summary: In this study, a highly selective molecularly imprinted polymer Cu-MIPs@CS was designed and synthesized for bisphenol A (BPA). Cu-MIPs@CS showed significantly enhanced imprinting factor and selective factor towards BPA compared to MIPs@CS. It also exhibited superior discrimination ability between BPA and its structural analogue. Additionally, Cu-MIPs@CS were successfully applied as a solid phase extraction adsorbent for the determination of BPA in drinking water samples.
Article
Chemistry, Analytical
Yi Qiao, Qiongdan Zhang, Yukun He, Tianguang Cheng, Jing Tu
Summary: Single cell heterogeneity plays an important role in many biological phenomena, and distinguishing cells with specific mutations is beneficial for clinical diagnosis and drug screening. This study introduces a gel plate platform that can distinguish cell types based on their phenotypes, with low equipment requirement. The gel platform has potential in point-of-care circumstances and single-cell stimulation responses that prioritize efficiency and simplicity.
Article
Chemistry, Analytical
Chengke Wang, Shuyang Sun, Ping Wang, Huawei Zhao, Wenling Li
Summary: The food safety of aquatic products is a global concern. Nanotechnology-based analyses have advantages in the detection of bacteria, metal ions, and small molecule contaminants. This review summarizes the recent advances in biosensing strategies for aquatic products and highlights the application of nanomaterials, lateral flow-based biosensors, surface-enhanced Raman scattering, microfluidic chips, and molecular imprinting technologies.
Article
Chemistry, Analytical
Liping Zhu, Zeng Tang, Xuemei Zhang, Li Zhu, Tian Meng, Linying Yu, Ting Xiao, Shasha Lu, Xiaoli Xiong, Xiurong Yang
Summary: A sensitive off-on electrochemiluminescence DNA sensor was developed using Exo III-assisted cascade amplification system. The sensor achieved high selectivity and ultra-high sensitivity in detecting target DNA by utilizing ECL and SPR effects. This study provides a new perspective for designing highly sensitive and programmable ECL biosensors.
Article
Chemistry, Analytical
Tong Li, Mengxu Sun, Suping Xia, Ting Huang, Rong-Tian Li, Chunrong Li, Zong Dai, Jin-Xiang Chen, Jun Chen, Nuan Jia
Summary: Here, we developed a binary system based on DNA tetrahedron and fluorogenic RNA aptamers for highly specific and label-free mRNA imaging in living cells. This system achieved high specificity label-free detection of nucleic acids with a detection limit of 1.34 nM. The method has potential applications in early disease diagnosis and new drug development.
Article
Chemistry, Analytical
Yao Zhao, Shu Zhang, Wang Yao, Yuxuan Zhu, Jing Qian, Juan Yang, Nianjun Yang
Summary: A new hierarchical nanostructured composite with high conductivity and catalytic activity is synthesized. The sensor exhibits significant catalytic effect and high sensitivity for monitoring the environmental endocrine disruptor bisphenol A (BPA).