Article
Agriculture, Multidisciplinary
Nerea Nunez, Clara Martinez, Javier Saurina, Oscar Nunez
Summary: The study demonstrates that HPLC-FLD fingerprinting can serve as a suitable chemical descriptor for discriminating the origin, variety, and roasting degree of coffee, with good discrimination power achieved. By selecting fingerprinting segments richer in discriminant features, the classification capabilities could be enhanced, leading to excellent separation and 100% classification rates.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2021)
Article
Chemistry, Applied
Annelisa Arruda de Brito, Fernanda Campos, Abadia dos Reis Nascimento, Clarissa Damiani, Flavio Alves da Silva, Gustavo Henrique de Almeida Teixeira, Luis Carlos Cunha Junior
Summary: This study used a portable Vis-NIR spectrometer to collect the spectra of fresh tomatoes from five tomato cropping regions in Brazil and developed models to predict the color and dry matter content of tomatoes. The results showed good prediction results for color and dry matter, but poor prediction results for titratable acidity.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2022)
Article
Pharmacology & Pharmacy
Tim D. Lillotte, Maike Joester, Benjamin Frindt, Andreas Berghaus, Robert F. Lammens, Karl G. Wagner
Summary: A novel approach using ultraviolet-visible spectrophotometry was developed to determine the density of compressed materials, showing a direct and efficient correlation between color information and density. Compared to partial least square regression, the color information obtained from visible spectra is directly proportional to density and does not require excessive data pre-processing. Therefore, this new method has the potential to be a process analytical technology tool for compression processes such as tableting or roller compaction.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Energy & Fuels
Slobodan Sasic, Tincuta Veriotti, Todd Kotecki, Stacy Austin
Summary: This study conducts a detailed analysis on commercial crude oil partial least square (PLS) predictions of Sulfur based on near-infrared (NIR) spectra over a six-month period. The accuracy of Sulfur predictions shows a significant trend when the data set is split into monthly subsets. Principal component analysis (PCA) is used to analyze the spectra of selected individual crudes, and it is found that the trends in the spectra largely overlap with the observed trends in the Sulfur predictions for the heavy crudes. The trends in PC scores are clearly illustrated in the spectral differences among the pre-treated spectra, and these spectral trends partially translate into the trends in predictions of distillation fractions.
Article
Automation & Control Systems
J. L. Aleixandre-Tudo, L. Castello-Cogollos, J. L. Aleixandre, R. Aleixandre-Benavent
Summary: This study conducted a bibliometric evaluation of research literature using chemometrics techniques in food science and technology applications. The results showed that chemometrics is a growing and healthy research field with the predominant use of principal component analysis (PCA), partial least squares (PLS), and discriminant analysis (DA). The combined use of spectroscopy and chemometrics is also an important research direction. China and Brazil emerged as the leading countries in applying chemometrics to food science.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Ecology
Eric R. Scott, Elizabeth E. Crone
Summary: Ecologists use unsupervised and supervised analyses to identify relationships between data variables, especially in causal relationships. Supervised analyses are better at finding the optimal combination of variables to explain causal relationships, while unsupervised approaches focus on summarizing data variation without considering the response.
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)
Article
Automation & Control Systems
Fabio Fornari, Fabio Montisci, Federica Bianchi, Marina Cocchi, Claudia Carraro, Francesca Cavaliere, Pietro Cozzini, Francesca Peccati, Paolo P. Mazzeo, Nicolo Riboni, Maria Careri, Alessia Bacchi
Summary: This study explores the use of chemometrics to aid the discovery of cocrystals of active ingredients suitable for various applications. Partial Least Squares-Discriminant Analysis is used to discern cocrystals from binary mixtures based on the molecular features of the coformers. The proposed methodology resulted in a successful prediction rate of 85% for the test set in the model validation phase and of 74% for the external validation set.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Green & Sustainable Science & Technology
Khadija Najjar, Nawaf Abu-Khalaf
Summary: The study demonstrated the potential of VIS/NIR spectroscopy in distinguishing between different varieties of tomatoes and predicting their quality parameters. It showed high correlation coefficients and performance deviation ratios for most quality parameters, indicating the effectiveness of the spectroscopy technique.
Article
Chemistry, Analytical
Muhammad Naeim Mohamad Asri, Noor Fadhilah Nestrgan, Nor Azman Mohd Nor, Rajesh Verma
Summary: The combination of Raman spectroscopy and chemometrics has shown great potential in rapidly and non-destructively discriminating between inkjet, laser, and photocopier printed documents. This study successfully differentiated between different types of printed documents, accurately identifying different pigments in laser, inkjet, and photocopier print samples. The chemometric approach used in this study holds promise for classification and individualization of printed documents, with potential applications in forensic investigations at crime scenes.
MICROCHEMICAL JOURNAL
(2021)
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
Multidisciplinary Sciences
Emilio Gomez-Gonzalez, Alejandro Barriga-Rivera, Beatriz Fernandez-Munoz, Jose Manuel Navas-Garcia, Isabel Fernandez-Lizaranzu, Francisco Javier Munoz-Gonzalez, Ruben Parrilla-Giraldez, Desiree Requena-Lancharro, Pedro Gil-Gamboa, Cristina Rosell-Valle, Carmen Gomez-Gonzalez, Maria Jose Mayorga-Buiza, Maria Martin-Lopez, Olga Munoz, Juan Carlos Gomez-Martin, Maria Isabel Relimpio-Lopez, Jesus Aceituno-Castro, Manuel A. Perales-Esteve, Antonio Puppo-Moreno, Francisco Jose Garcia-Cozar, Lucia Olvera-Collantes, Raquel Gomez-Diaz, Silvia de los Santos-Trigo, Monserrat Huguet-Carrasco, Manuel Rey, Emilia Gomez, Rosario Sanchez-Pernaute, Javier Padillo-Ruiz, Javier Marquez-Rivas
Summary: This study demonstrates the feasibility of using hyperspectral image analysis in the visible and near-infrared range for primary screening of SARS-CoV-2. By applying spectral feature descriptors, partial least square-discriminant analysis, and artificial intelligence, information can be extracted from fluid samples and analyzed quantitatively and descriptively. The proposed technology is reagent-free, fast, scalable, and could significantly reduce the number of molecular tests required for COVID-19 mass screening, even in resource-limited settings.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Analytical
Alessandra Biancolillo, Jean-Michel Roger, Federico Marini
Summary: In this paper, a feature selection strategy for N-way data based on the Covariance Selection (CovSel) approach, referred to as N-CovSel, is discussed. The method allows the selection of meaningful features of different dimensionality and proposes different strategies for further analysis of the selected features.
ANALYTICA CHIMICA ACTA
(2022)
Article
Multidisciplinary Sciences
Pimpakhan Kaewpangchan, Nutthatida Phuangsaijai, Pimjai Seehanam, Parichat Theanjumpol, Phonkrit Maniwara, Sila Kittiwachana
Summary: Coffee is an economically important beverage plant with a significant global trade volume each year. Near infrared (NIR) spectroscopy, a non-destructive detection method, has been effectively used for measuring the quality of various agricultural products, especially coffee beans. In this research, homemade NIR system was used to record NIR spectra of green coffee bean samples, and PLS models were developed to accurately estimate impurity levels in the coffee samples, demonstrating the potential of the NIR sensor system for screening impurities in coffee bean products.
CHIANG MAI JOURNAL OF SCIENCE
(2021)
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
Energy & Fuels
Yingna Du, Chen Huang, Wei Jiang, Qiangwei Yan, Yongfei Li, Gang Chen
Summary: In this study, anionic surfactants modified hydrotalcite was used as a flow improver for crude oil under low-temperature conditions. The modified hydrotalcite showed a significant viscosity reduction effect on crude oil. The mechanism of the modified hydrotalcite on viscosity and pour point of crude oil was explored through characterization and analysis of the modified hydrotalcite and oil samples.
Article
Energy & Fuels
Mohammad Saeid Rostami, Mohammad Mehdi Khodaei
Summary: In this study, a hybrid structure, MIL-53(Al)@MWCNT, was synthesized by combining MIL-53(Al) particles and -COOH functionalized multi-walled carbon nanotube (MWCNT). The hybrid structure was then embedded in a polyethersulfone (PES) polymer matrix to prepare a mixed matrix membrane (MMM) for CO2/CH4 and CO2/N2 separation. The addition of MWCNTs prevented MIL-53(Al) aggregation, improved membrane mechanical properties, and enhanced gas separation efficiency.
Article
Energy & Fuels
Yunlong Li, Desheng Huang, Xiaomeng Dong, Daoyong Yang
Summary: This study develops theoretical and experimental techniques to determine the phase behavior and physical properties of DME/flue gas/water/heavy oil systems. Eight constant composition expansion (CCE) tests are conducted to obtain new experimental data. A thermodynamic model is used to accurately predict saturation pressure and swelling factors, as well as the phase boundaries of N2/heavy oil systems and DME/CO2/heavy oil systems, with high accuracy.
Article
Energy & Fuels
Morteza Afkhamipour, Ebad Seifi, Arash Esmaeili, Mohammad Shamsi, Tohid N. Borhani
Summary: Non-conventional amines are being researched worldwide to overcome the limitations of traditional amines like MEA and MDEA. Adequate process and thermodynamic models are crucial for understanding the applicability and performance of these amines in CO2 absorption, but studies on process modeling for these amines are limited. This study used rate-based modeling and Deshmukh-Mather method to model CO2 absorption by DETA solution in a packed column, validated the model with experimental data, and conducted a sensitivity analysis of mass transfer correlations. The study also compared the CO2 absorption efficiency of DETA solution with an ionic solvent [bmim]-[PF6] and highlighted the importance of finding optimum operational parameters for maximum absorption efficiency.
Article
Energy & Fuels
Arastoo Abdi, Mohamad Awarke, M. Reza Malayeri, Masoud Riazi
Summary: The utilization of smart water in EOR operations has gained attention, but more research is needed to understand the complex mechanisms involved. This study investigated the interfacial tension between smart water and crude oil, considering factors such as salt, pH, asphaltene type, and aged smart water. The results revealed that the hydration of ions in smart water plays a key role in its efficacy, with acidic and basic asphaltene acting as intrinsic surfactants. The pH also influenced the interfacial tension, and the aged smart water's interaction with crude oil depended on asphaltene type, salt, and salinity.
Article
Energy & Fuels
Dongao Zhu, Kun Zhu, Lixian Xu, Haiyan Huang, Jing He, Wenshuai Zhu, Huaming Li, Wei Jiang
Summary: In this study, cobalt-based metal-organic frameworks (Co-based MOFs) were used as supports and co-catalysts to confine the NHPI catalyst, solving the leaching issue. The NHPI@Co-MOF with carboxyl groups exhibited stronger acidity and facilitated the generation of active oxygen radicals O2•, resulting in enhanced catalytic activity. This research provides valuable insights into the selection of suitable organic linkers and broadens the research horizon of MOF hybrids in efficient oxidative desulfurization (ODS) applications.
Article
Energy & Fuels
Edwin G. Hoyos, Gloria Amo-Duodu, U. Gulsum Kiral, Laura Vargas-Estrada, Raquel Lebrero, Rail Munoz
Summary: This study investigated the impact of carbon-coated zero-valent nanoparticle concentration on photosynthetic biogas upgrading. The addition of nanoparticles significantly increased microalgae productivity and enhanced nitrogen and phosphorus assimilation. The presence of nanoparticles also improved the quality of biomethane produced.
Article
Energy & Fuels
Yao Xiao, Asma Leghari, Linfeng Liu, Fangchao Yu, Ming Gao, Lu Ding, Yu Yang, Xueli Chen, Xiaoyu Yan, Fuchen Wang
Summary: Iron is added as a flocculant in wastewater treatment and the hydrothermal carbonization (HTC) of sludge produces wastewater containing Fe. This study investigates the effect of aqueous phase (AP) recycling on hydrochar properties, iron evolution and environmental assessment during HTC of sludge. The results show that AP recycling process improves the dewatering performance of hydrochar and facilitates the recovery of Fe from the liquid phase.
Article
Energy & Fuels
He Liang, Tao Wang, Zhenmin Luo, Jianliang Yu, Weizhai Yi, Fangming Cheng, Jingyu Zhao, Xingqing Yan, Jun Deng, Jihao Shi
Summary: This study investigated the influence of inhibitors (carbon dioxide, nitrogen, and heptafluoropropane) on the lower flammability limit of hydrogen and determined the critical inhibitory concentration needed for complete suppression. The impact of inhibitors on explosive characteristics was evaluated, and the inhibitory mechanism was analyzed with chemical kinetics. The results showed that with the increase of inhibitor quantity, the lower flammability limit of hydrogen also increased. The research findings can contribute to the safe utilization of hydrogen energy.
Article
Energy & Fuels
Zonghui Liu, Zhongze Zhang, Yali Zhou, Ziling Wang, Mingyang Du, Zhe Wen, Bing Yan, Qingxiang Ma, Na Liu, Bing Xue
Summary: In this study, high-performance solid catalysts based on phosphotungstic acid (HPW) supported on Zr-SBA-15 were synthesized and evaluated for the one-pot conversion of furfural (FUR) to γ-valerolactone (GVL). The catalysts were characterized using various techniques, and the ratio of HPW and Zr was found to significantly affect the selectivity of GVL. The HPW/Zr-SBA-15 (2-4-15) catalyst exhibited the highest GVL yield (83%) under optimized reaction conditions, and it was determined that a balance between Bronsted acid sites (BAS) and Lewis acid sites (LAS) was crucial for achieving higher catalytic performance. The reaction parameters and catalyst stability were also investigated.
Article
Energy & Fuels
Michael Stoehr, Stephan Ruoff, Bastian Rauch, Wolfgang Meier, Patrick Le Clercq
Summary: As part of the global energy transition, an experimental study was conducted to understand the effects of different fuel properties on droplet vaporization for various conventional and alternative fuels. The study utilized a flow channel to measure the evolution of droplet diameters over time and distance. The results revealed the temperature-dependent effects of physical properties, such as boiling point, liquid density, and enthalpy of vaporization, and showed the complex interactions of preferential vaporization and temperature-dependent influences of physical properties for multi-component fuels.
Article
Energy & Fuels
Yuan Zhuang, Ruikang Wu, Xinyan Wang, Rui Zhai, Changyong Gao
Summary: Through experimental validation and optimization of the chemical kinetic model, it was found that methanol can accelerate the oxidation reaction of ammonia, and methanol can be rapidly oxidized at high concentration. HO2 was found to generate a significant amount of OH radicals, facilitating the oxidation of methanol and ammonia. Rating: 7.5/10.
Article
Energy & Fuels
Radwan M. EL-Zohairy, Ahmed S. Attia, A. S. Huzayyin, Ahmed I. EL-Seesy
Summary: This paper presents a lab-scale experimental study on the impact of diethyl ether (DEE) as an additive to waste cooking oil biodiesel with Jet A-1 on combustion and emission features of a swirl-stabilized premixed flame. The addition of DEE to biodiesel significantly affects the flame temperature distribution and emissions. The W20D20 blend of DEE, biodiesel, and Jet A-1 shows similar flame temperature distribution to Jet A-1 and significantly reduces UHC, CO, and NOx emissions compared to Jet A-1.
Article
Energy & Fuels
Jiang Bian, Ziyuan Zhao, Yang Liu, Ran Cheng, Xuerui Zang, Xuewen Cao
Summary: This study presents a novel method for ammonia separation using supersonic flow and develops a mathematical model to investigate the condensation phenomenon. The results demonstrate that the L-P nucleation model accurately characterizes the nucleation process of ammonia at low temperatures. Numerical simulations also show that increasing pressure and concentration can enhance ammonia condensation efficiency.
Article
Energy & Fuels
Shiyuan Pan, Xiaodan Shi, Beibei Dong, Jan Skvaril, Haoran Zhang, Yongtu Liang, Hailong Li
Summary: Integrating CO2 capture with biomass-fired combined heat and power (bio-CHP) plants is a promising method for achieving negative emissions. This study develops a reliable data-driven model based on the Transformer architecture to predict the flowrate and CO2 concentration of flue gas in real time. The model validation shows high prediction accuracy, and the potential impact of meteorological parameters on model accuracy is assessed. The results demonstrate that the Transformer model outperforms other models and using near-infrared spectral data as input features improves the prediction accuracy.