Article
Chemistry, Analytical
Mark Schoot, Martin Alewijn, Yannick Weesepoel, Judith Mueller-Maatsch, Christiaan Kapper, Geert Postma, Lutgarde Buydens, Jeroen Jansen
Summary: Many industries are shifting towards using handheld spectroscopic devices for on-site analysis. This study presents a novel chemometric method to estimate the prediction performance of handheld NIR hardware and applies it to evaluate the performance of two commercially available handheld NIR technologies in predicting protein content in pig feed. The results show that adjusting benchtop data to the handheld device's wavelength range and resolution can lead to overly optimistic estimates of the handheld performances.
ANALYTICA CHIMICA ACTA
(2022)
Article
Engineering, Chemical
Roumiana Zaharieva, Yana Kancheva, Kamen Kamenov, Vihren Tomov, Valentina Lyubomirova
Summary: Lead in buildings can be identified and treated using in situ methods. This study analyzed the reliability of a handheld XRF spectrometer. Both laboratory experiments and field studies showed that HHXRF can effectively identify lead in paint. Despite some limitations, it has a sufficiently low detection limit for lead in 1 mm thick paint layers.
Article
Marine & Freshwater Biology
Mariana de Oliveira, Eduarda Karolaine Pereira da Silva, Emilia Marques Brovini, Karina Taciana Santos Rubio, Sergio Francisco de Aquino, Maria Elvira Poleti Martucci
Summary: This study identified tebuconazole metabolites in zebrafish water tanks using liquid chromatography coupled to a high-resolution mass spectrometer. The sulphation of tebuconazole (TEB-S) by zebrafish metabolism was suggested for the first time. Water samples were found to be a promising matrix for evaluating tebuconazole exposure in aquatic animals. The presence of TEB-S as a potential biomarker in water may be used for monitoring the presence of xenobiotics.
AQUATIC TOXICOLOGY
(2023)
Article
Chemistry, Analytical
Mark Schoot, Christiaan Kapper, Gijs van Kessel, Geert Postma, Lutgarde MC. Buydens, Jeroen J. Jansen
Summary: The long-term performance of spectroscopic calibration models is crucial for monitoring production processes. New variations over time may deteriorate prediction accuracy, requiring resources for model maintenance. A new method is proposed to quantify the effectiveness and cost of maintenance strategies based on historical data, aiming to improve prediction performance while being resource-efficient.
ANALYTICA CHIMICA ACTA
(2021)
Article
Environmental Sciences
Hassan Taghipour, Mehdi Ghayebzadeh, Fatemeh Ganji, Saeid Mousavi, Nahid Azizi
Summary: The fate of microplastics in drinking water from the source to consumption taps in Zahedan city, Iran was assessed. It was found that microplastics are inherently toxic, act as an adsorbent of hazardous pollutants, and threaten human health.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Agronomy
Audrey Pissard, Emanuel Jose Nascimento Marques, Pierre Dardenne, Marc Lateur, Celio Pasquini, Maria Fernanda Pimentel, Juan Antonio Fernandez Pierna, Vincent Baeten
Summary: The study compared the analytical performance of benchtop and portable spectrometers for evaluating quality parameters of apples and found that they offered similar performance. Calibration transfer between devices using LS-SVM method showed significant improvement in prediction accuracy with only a few transfer samples needed.
POSTHARVEST BIOLOGY AND TECHNOLOGY
(2021)
Review
Environmental Sciences
Md Sharmon Hossain Arnob, Md Atif Arham, Rafszanul Islam, Nazratun Nawar, Sibgat Mehedi Hasan, Nusaiba Binte Saif, Asif Iqbal Arpon, Md Abdullah Al Mamun
Summary: Drinking water contamination in Bangladesh is a major concern due to the reliance on groundwater. Natural, anthropogenic, and geogenic factors have led to the loss of potability in existing water sources, resulting in serious health consequences. This study aims to review past research on microbiological and chemical contamination of drinkable water in Bangladesh through bibliometric and systematic research.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Computer Science, Information Systems
Jingwei Li, Sisi Pan, Jie Bian, Wei Jiang
Summary: The Improved-Bagging algorithm proposed in this study can effectively enhance the prediction ability and stability of the COD measurement model, showing better performance compared to traditional Bagging algorithm.
Article
Instruments & Instrumentation
Andrea Hermsen, Justus Schoettl, Florian Hertel, Matthias Cerullo, Adrian Schlueter, Christian W. Lehmann, Christian Mayer, Martin Jaeger
Summary: Surface enhanced Raman spectroscopy (SERS) is a powerful analytical method with high sensitivity in food and environmental analytical sciences. This study investigated the use of green textiles as solid supports for gold nanoparticles to create SERS substrates. It was found that PET/PA textile showed better enhancement, while PLA textile had lower background signals.
APPLIED SPECTROSCOPY
(2022)
Article
Computer Science, Artificial Intelligence
Alexander Guzman-Urbina, Kakeru Ouchi, Hajime Ohno, Yasuhiro Fukushima
Summary: Innovation in sustainability-oriented chemical process design is crucial for achieving sustainable development goals, especially in the production of sustainable fuels. However, the complex interactions among design variables and the lack of early-stage data pose significant challenges. This paper proposes a multistage integrated system that utilizes data science techniques to improve computational aids and enable efficient handling of uncertainty. By applying current data connectivity methods, the system can model the correlations between catalyst properties and greenhouse gas emissions. The proposed system combines Fuzzy Inference systems and a data-driven technique for Emissions Analytics to determine optimal catalyst configurations for minimizing emissions. The research impacts of this study contribute to the development of clean fuels by providing a computationally-efficient system for early design and determining catalyst development paths that reduce life-cycle emissions.
APPLIED SOFT COMPUTING
(2022)
Article
Biochemical Research Methods
Jesse H. Lam, Kelsey J. Tu, Sehwan Kim
Summary: Frequency domain diffuse optical spectroscopy (fdDOS) is a noninvasive technique used to estimate tissue composition and hemodynamics, and can be calibrated using liquid and solid phantoms for comparison with direct chemical analysis (CA). Results showed average errors and standard deviations of 1.9 +/- 0.2% and -0.9 +/- 0.2% for water content, and -9.3 +/- 1.3% and 0.8 +/- 1.3% for fat content measured by fdDOS compared to CA.
JOURNAL OF BIOPHOTONICS
(2021)
Article
Automation & Control Systems
Jiaxiang Cai, Zhi-Sheng Ye
Summary: The study presents a Bayesian framework that integrates a physical model with statistical model to update the probability of contamination events. It first imputes a set of realizations of water demand, then backtracks contaminants in each demand realization to identify a collection of contamination events, and updates the probability of each contamination event by comparing simulated and actual sensor data.
IEEE TRANSACTIONS ON INDUSTRIAL INFORMATICS
(2021)
Article
Chemistry, Analytical
Yi Qi, Ruochong Zhang, Poongkulali Rajarahm, Shuyan Zhang, Amalina Binte Ebrahim Attia, Renzhe Bi, Malini Olivo
Summary: In this study, a portable confocal Raman spectroscopy system with a simultaneous dual-wavelength source and a miniaturized handheld probe was developed. The system can acquire spectra in both fingerprint and high wavenumber regions simultaneously. An innovative design and a unique Raman spectra separation algorithm were implemented to improve the efficiency and accuracy of spectra acquisition.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Yi Qi, Ruochong Zhang, Poongkulali Rajarahm, Shuyan Zhang, Amalina Binte Ebrahim Attia, Renzhe Bi, Malini Olivo
Summary: In this study, a portable confocal Raman spectroscopy (CRS) system with a simultaneous dual-wavelength source and a miniaturized handheld probe was developed. A novel algorithm was also developed for accurate spectral separation. The results demonstrated that the proposed CRS system and algorithm greatly improve the integration of CRS in the clinical workflow.
ANALYTICAL CHEMISTRY
(2023)
Article
Spectroscopy
Xinyu Chen, H. W. Siesler, Hui Yan
Summary: This study investigated the feasibility of rapid quantitative analysis of wheat flour quality parameters using three different handheld NIR spectrometers. Despite instrumental and sampling deficiencies, the results demonstrated the general suitability of these spectrometers for on-site determination of essential wheat flour parameters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Computer Science, Interdisciplinary Applications
Geert H. van Kollenburg, Jacoline van Es, Jan Gerretzen, Heleen Lanters, Roel Bouman, Willem Koelewijn, Anthony N. Davies, Lutgarde M. C. Buydens, Henk-Jan van Manen, Jeroen J. Jansen
COMPUTERS & CHEMICAL ENGINEERING
(2020)
Article
Food Science & Technology
Hadi Parastar, Geert van Kollenburg, Yannick Weesepoel, Andre van den Doel, Lutgarde Buydens, Jeroen Jansen
Article
Automation & Control Systems
Mark Schoot, Christiaan Kapper, Geert H. van Kollenburg, Geert J. Postma, Gijs van Kessel, Lutgarde M. C. Buydens, Jeroen J. Jansen
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2020)
Article
Engineering, Chemical
Antoon J. B. ten Kate, Jan Gerretzen, Henk-Jan Van Manen, Georgios M. Kontogeorgis, Gerrald Bargeman
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Computer Science, Interdisciplinary Applications
Tim Offermans, Ewa Szymanska, Geert H. van Kolllenburg, Lutgarde M. C. Buydens, Jeroen J. Jansen
Summary: Statistical modelling of industrial production data can improve process understanding for monitoring and control. Synchronization of production data and optimization strategy can benefit real-time monitoring.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Computer Science, Interdisciplinary Applications
Geert van Kollenburg, Roel Bouman, Tim Offermans, Jan Gerretzen, Lutgarde Buydens, Henk-Jan van Manen, Jeroen Jansen
Summary: Chemical production processes benefit from intelligent data analysis, and the Process PLS algorithm shows promise in analyzing multi-block, multistep, and/or multidimensional processes. Through benchmark testing on empirical data sets, Process PLS was shown to overcome limitations of PLS path modeling.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Environmental Sciences
Yangwei Ying, Geert van Kollenburg, Andre van den Doel, Sanne Brekelmans, Hong Zhou, Gerard Stroomberg, Jeroen Jansen
Summary: Understanding the chemical composition of rivers is crucial for environmental protection and drinking water supply. Analytical platforms like gas chromatography-mass spectrometry provide a continuous overview, but the presence of natural chemicals complicates data interpretation. The developed approach using non-parametric tests on unidentified chemicals' time trends reduces screening efforts in the laboratory.
WATER AIR AND SOIL POLLUTION
(2022)
Article
Engineering, Chemical
Maria Cairoli, Andre van den Doel, Berber Postma, Tim Offermans, Henk Zemmelink, Gerard Stroomberg, Lutgarde Buydens, Geert van Kollenburg, Jeroen Jansen
Summary: A comprehensive approach is needed to protect the quality of river water, according to the European Water Framework Directive. Non-target screening of the complete chemical fingerprint of the aquatic ecosystem is vital for identifying emerging chemicals of concern and understanding their patterns in river water. An integrated approach combining PARAFAC2 and Process PLS was proposed to trace potential pollution paths and detect known and unknown compounds in the Rhine river network. The approach successfully tracked chemicals and tentatively identified potential pollutants.
Article
Social Sciences, Mathematical Methods
Geert H. van Kollenburg, Marcel A. Croon
Summary: Two important extensions of the basic regression model, moderated effects and mediated effects, are discussed in this study. The study also introduces a missing combination, called indirect moderation, which explores whether a moderating effect is mediated by another variable. A four-step decision tree is proposed to assess this indirect moderation model, and a simulation experiment is conducted to demonstrate its effectiveness.
METHODOLOGY-EUROPEAN JOURNAL OF RESEARCH METHODS FOR THE BEHAVIORAL AND SOCIAL SCIENCES
(2022)
Proceedings Paper
Computer Science, Theory & Methods
Geert H. van Kollenburg, Mike Holenderski, Patrizia Vasquez, Nirvana Meratnia
Summary: This study proposes the use of machine learning models to predict the outcome of wafer tests, allowing for the predictive identification and discard of faulty wafers, saving costs and resources.
3RD INTERNATIONAL CONFERENCE ON INDUSTRY 4.0 AND SMART MANUFACTURING
(2022)
Article
Chemistry, Analytical
Henk-Jan van Manen, Jan Gerretzen, Martijn Smout, Geert Postma, Jeroen J. Jansen
Summary: This study investigates the relationship between spectroscopic intensities and concentration units in liquid solutions, demonstrating that volume-based concentration units are more suitable for optimal spectroscopic calibration results. The difference between mass and volume fractions is found to be strongly correlated with density differences between solvents in binary mixtures, and partial least squares calibration can handle the non-linearity in mass-based models effectively.
Article
Chemistry, Analytical
Xihui Bian, Zhankui Lu, Geert van Kollenburg
ANALYTICAL METHODS
(2020)
Article
Multidisciplinary Sciences
Geert van Kollenburg, Yannick Weesepoel, Hadi Parastar, Andre van den Doel, Lutgarde Buydens, Jeroen Jansen
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).
