Article
Instruments & Instrumentation
Christopher J. Thompson, Neal B. Gallagher, Kendall D. Hughey, Megan K. Dunlap, Tanya L. Myers, Timothy J. Johnson
Summary: A spectral analysis tool called SpecQuant has been developed to identify and quantify gas-phase species from complex infrared spectra. It can handle both reference and experimental data with varying resolution and instrumental lineshape. The software uses classical least squares model and reference spectra to determine the mixing ratio of each species along with its estimation error. SpecQuant also provides visual inspection of the fit and residuals by displaying the calculated mixing ratio versus experimental data for each analyte.
APPLIED SPECTROSCOPY
(2023)
Article
Chemistry, Analytical
Dandan Gong, Jinyu Chen, Xiang Li, Guoxiang Sun, Wanyang Sun
Summary: This study developed a smart spectral analysis strategy for rapid quality evaluation of complex samples. Results showed that qualitative and quantitative analysis methods based on spectral fingerprints can accurately assess sample quality, promising applications in quality evaluation of herbal medicine and related products.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2021)
Article
Optics
Xiangzhe Zhang, Liqing Huang, Jingping Zhu, Ning Zhang, Kang Zong, Lipeng Zhai, Yu Zhang, Yakun Cai, Huimin Wang
Summary: The OPD equations of dual Wollaston prisms with an adjustable air gap are derived using the wave normal tracing method, and their validity is verified. The performance of a novel static birefringent Fourier transform imaging spectrometer based on these prisms is investigated.
Article
Physics, Fluids & Plasmas
S. K. Turitsyn, I. S. Chekhovskoy, M. P. Fedoruk
Summary: The study demonstrates that the nonlinear Fourier transform signal processing technique can simplify the analysis of optical combs and provide a platform for the analytical description of dissipative coherent structures.
Article
Chemistry, Analytical
Ge Qin, Shihao Wu, Xiaolong Hou, Huichao Wang, Huaice Liu, Zhenjun Jia
Summary: This article proposes a non-destructive, fast, and accurate method for inspecting and identifying pigment evidence. The method utilizes infrared spectra combined with multivariate classification models to accurately identify pigment samples, reducing inspection costs and improving efficiency. It can provide reference and guidance for inspecting and identifying relevant cases and other physical evidence inspections.
MICROCHEMICAL JOURNAL
(2023)
Article
Automation & Control Systems
Katarina Domijan
Summary: An empirical study was conducted to compare various implementations of ensemble models for improving prediction in spectroscopic data. The study found that the ensemble classifiers consistently performed better than the candidate models in this application.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Review
Automation & Control Systems
Maria Frizzarin, Antonio Bevilacqua, Bhaskar Dhariyal, Katarina Domijan, Federico Ferraccioli, Elena Hayes, Georgiana Ifrim, Agnieszka Konkolewska, Thach Le Nguyen, Uche Mbaka, Giovanna Ranzato, Ashish Singh, Marco Stefanucci, Alessandro Casa
Summary: This paper discusses a chemometric data analysis challenge held during the first edition of the International Workshop on Spectroscopy and Chemometrics, where participants aimed to build a calibration model for predicting milk quality traits using mid-infrared spectra. The approaches adopted by participants and the insights obtained from the analyses are outlined and critically discussed.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Spectroscopy
Xiaorong Yang, Xin Wei, Kai Yu, Changwu Wan, Yuanhe Wang, Shimei Huang, Qinru Sun, Jiang Huang
Summary: This study successfully identified myocardial fibrosis and established a prediction model using ATR-FTIR spectroscopy combined with chemometrics, demonstrating high sensitivity and specificity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Medicinal
Eirini Siozou, Vasilios Sakkas, Nikolaos Kourkoumelis
Summary: The methodology developed using ATR FT-IR equipped with chemometric tools like PLS and PLS-DA can accurately and rapidly determine the concentration of diclofenac sodium in dispersed commercially available tablets. It offers satisfactory results in terms of accuracy and precision, while being cost-effective and easy to operate.
Article
Radiology, Nuclear Medicine & Medical Imaging
Mahmoud H. Annaby, Asmaa M. Elwer, Muhammad A. Rushdi, Mohamed E. M. Rasmy
Summary: A melanoma detection approach combining graph-theoretic representations with conventional dermoscopic image features was proposed, utilizing superpixels as graph nodes and extracting features from both local and global scales. Different classifiers were trained and tested on datasets, achieving excellent detection performance with high AUC, accuracy, specificity, and sensitivity.
JOURNAL OF DIGITAL IMAGING
(2021)
Article
Engineering, Electrical & Electronic
Fang-Jia Yan, Bing-Zhao Li
Summary: This paper presents a general framework for extending graph signal processing to directed graphs, by introducing the fractional Hermitian Laplacian matrix and the Directed Graph Fractional Fourier Transform (DGFRFT). Filtering is defined based on the new transform to reduce noise, and the denoising performance is evaluated through numerical experiments using real-world directed graphs.
Article
Agronomy
Weiyan Wang, Yungui Zhang, Zhihong Li, Qingli Liu, Wenqiang Feng, Yulan Chen, Hong Jiang, Hui Liang, Naijie Chang
Summary: Estimating the available potassium (AK) in soil can improve field management and crop production. Fourier-transform infrared (FTIR) spectroscopy is a promising technique for fast and real-time analysis of soil AK content. The success of estimating soil AK content by FTIR depends on proper selection of spectral dimensionality reduction techniques.
Article
Automation & Control Systems
Maria Frizzarin, Giulio Visentin, Alessandro Ferragina, Elena Hayes, Antonio Bevilacqua, Bhaskar Dhariyal, Katarina Domijan, Hussain Khan, Georgiana Ifrim, Thach Le Nguyen, Joe Meagher, Laura Menchetti, Ashish Singh, Suzy Whoriskey, Robert Williamson, Martina Zappaterra, Alessandro Casa
Summary: In April 2022, the Vistamilk SFI Research Centre organized the second edition of the International Workshop on Spectroscopy and Chemometrics - Applications in Food and Agriculture. During the workshop, a data challenge was conducted to develop a prediction model for distinguishing dairy cows' diet based on milk spectral information. The accurate and reliable discriminant model is essential for ensuring product origin for dairy food manufacturers. Various statistical and machine learning approaches were used, along with different pre-processing steps and levels of complexity. This paper aims to describe the statistical methods employed by participants in developing the classification model.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Engineering, Electrical & Electronic
Xinhua Su, Ran Tao, Yongzhe Li
Summary: This paper investigates the phase retrieval problem and addresses some issues in existing algorithms. By utilizing multiple fractional Fourier transform measurements and truncated nuclear norm regularization, a new low-rank model is proposed, and extensive experiments demonstrate the superiority of this approach over state-of-the-art algorithms.
Article
Engineering, Electrical & Electronic
Muyiwa Balogun, Stanislav Derevyanko
Summary: Nonlinear frequency division multiplexing (NFDM) is a promising concept in optical fiber communications, and it can improve spectral efficiency by using Hermite-Gaussian spectral carriers.
JOURNAL OF LIGHTWAVE TECHNOLOGY
(2022)
Article
Chemistry, Physical
Mrinmoyee Mondal, Ajay K. Ray
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2020)
Article
Engineering, Environmental
Pankaj Chowdhury, Siva R. Sarathy, Sreejon Das, Juan Li, Ajay K. Ray, Madhumita B. Ray
CHEMICAL ENGINEERING JOURNAL
(2020)
Article
Chemistry, Physical
Dania Popugaeva, Tianfang Tian, Ajay K. Ray
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2020)
Article
Engineering, Environmental
Jian Wang, Yiming Tian, Yan Li, Jin Xu, Weifang Yu, Ajay K. Ray
CHEMICAL ENGINEERING JOURNAL
(2020)
Article
Chemistry, Physical
Waleed Jadaa, Anand Prakash, Ajay K. Ray
Article
Chemistry, Physical
Shaila Thakur, Sudarsan Neogi, Ajay K. Ray
Summary: The morphology of nanoparticles strongly influences their photocatalytic and antibacterial activities. Different shapes of ZnO nanoparticles can be obtained by varying the type of solvent used, affecting the generation of reactive oxygen species and metal ions, which ultimately determines their effectiveness. ZnO nanospheres showed the highest activity in degrading caffeine and killing E. coli among the tested nanostructures.
Article
Engineering, Chemical
Jian Wang, Wenwei Chen, Yan Li, Jin Xu, Weifang Yu, Ajay K. Ray
Summary: The study investigates the performance of SMBR in reversible reactions and finds that both kinetics and adsorptive separation are important factors. Non-isothermal operation can significantly improve unit throughput under certain conditions, while feed concentration and reaction enthalpy have minor effects on the optimal solutions. Decision variables based on flow rate ratios and internal concentration profiles can explain the trends of Pareto optimal solution.
Article
Environmental Sciences
Daria Popugaeva, Konstantin Kreyman, Ajay K. Ray
Summary: Current study addresses the issue of elevated aluminum concentrations deteriorating groundwater quality in the Khibiny Alkaline Massif. By applying chemometric methods to a dataset spanning from 1999 to 2018, the study quantitatively describes groundwater quality, identifies patterns of variability, and potential sources of aluminum contamination. Results show significant associations between aluminum and pH, Cl-, NO3-, SO42-, as well as developed mathematical models elucidating variability in aluminum concentration and dataset variance. The study highlights the importance of this approach for enhancing groundwater quality monitoring and control in the Arctic region and other areas facing similar issues.
ENVIRONMENTAL TECHNOLOGY
(2022)
Article
Chemistry, Analytical
Nillohit Mitra Ray, Ajay K. Ray
Summary: A multi-objective optimization study was conducted in a simulated moving bed reactor (SMBR) for biodiesel synthesis, leading to significant improvements in yield and purity. The mathematical model used in the study was modified and experimentally verified for multiple-column SMBR system, showing promise for optimizing both existing setups and designs.
Article
Engineering, Chemical
Waleed Jadaa, Anand Prakash, Ajay K. Ray
Summary: The degradation kinetics of Direct Blue 15 using TiO2 catalyst was studied, showing effective degradation of the dye and fitting with a pseudo first-order kinetics model, as well as being describable by the Langmuir-Hinshelwood (L-H) model. The P25 catalyst deposited on Pyrex glass demonstrated high efficiency and reusability, with analysis on the impact of dye concentration and light intensity on kinetics validation.
Review
Engineering, Chemical
Xiaotong Zhang, Juming Liu, Ajay K. K. Ray, Yan Li
Summary: Simulated moving bed (SMB) chromatography is an efficient adsorption-based separation technology, widely used in various industrial sectors, particularly in biochemical and pharmaceutical industries. SMB offers advantages such as high product purity and yield, large feed treatment capacity, and simple process control, making it suitable for difficult multi-component separation or complicated purification processes. Improvements and optimization are needed to enhance SMB performance and deal with more complex separation tasks.
Article
Engineering, Environmental
Daria Popugaeva, Ethan Allen, Matt Corriveau, Sruthee Govindaraj, Konstantin Kreyman, Ajay K. Ray
Summary: The application of freezing technology (cryopurification) is a viable water treatment solution, especially in northern climates. The research focuses on addressing the problem of elevated zinc concentrations in mine-impacted water by applying cryopurification. Laboratory testing shows that zinc can be removed with an efficiency of above 75% and up to 97% using cryopurification. The results reveal the purest ice production at a freezing temperature range from -0.5 to -5 degrees C.
COLD REGIONS SCIENCE AND TECHNOLOGY
(2023)
Review
Green & Sustainable Science & Technology
Samira Mosalaei Rad, Ajay K. Ray, Shahzad Barghi
Summary: The agricultural industry uses a large amount of water for irrigation, but excessive use of pesticides has led to the issue of wastewater contamination, which is a global problem. Pesticides not only have negative impacts on human health, the ecosystem, and the aquatic environment, but also react with water and soil to form substances with different properties. Although there are biodegradable pesticides, their use is limited and natural degradation is time-consuming. The development of environmentally friendly pesticides and new technologies to reduce water contamination is becoming increasingly important.
CLEAN TECHNOLOGIES
(2022)