Article
Chemistry, Analytical
Jamile Mohammad Jafari, Roma Tauler, Hamid Abdollahi
Summary: The paper introduces a new method - Balanced Scaling (BS) method, combined with Multivariate Curve Resolution Alternating Least Squares (BSMCR-ALS) method, for analyzing data sets with heteroscedastic noise, showing good performance especially in environmental data analysis. Comparisons with other methods revealed that BS-MCR-ALS and MLPCA-MCR-ALS solutions were very similar in performance.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Medicinal
Tahereh G. Avval, Behnam Moeini, Victoria Carver, Neal Fairley, Emily F. Smith, Jonas Baltrusaitis, Vincent Fernandez, Bonnie J. Tyler, Neal Gallagher, Matthew R. Linford
Summary: Unsupervised exploratory data analysis (EDA) is crucial in understanding complex data sets. This paper compares the performance of various summary statistics in EDA, highlighting the superiority of pattern recognition entropy (PRE). The introduction of divided spectrum-PRE (DS-PRE) enhances the discrimination power of PRE and can be used in conjunction with the k-nearest neighbor (kNN) algorithm, making PRE and DS-PRE effective tools for unsupervised EDA.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Analytical
Carollina de Melo Molinari Ortiz Antunes, Frederico Luis Felipe Soares, Noemi Nagata
Summary: Chemical analyses based on digital images are widely studied due to their non-invasive nature and simplicity. However, controlling instrumental and structural parameters for image acquisition is crucial for analysis repeatability and reproducibility. The high cost of accessing robust instruments is also a practical limitation. To overcome these limitations, a low-cost prototype using Raspberry Pi and multivariate tools was developed.
MICROCHEMICAL JOURNAL
(2023)
Article
Ecology
Michael L. Collyer, Dean C. Adams
Summary: Phylogenetically aligned component analysis (PACA) is a new ordination approach that aligns phenotypic data with phylogenetic signal, allowing visualization of trends in phylogenetic signal in multivariate data spaces. By maximizing variation in directions that describe phylogenetic signal, PACA can distinguish between weak and strong phylogenetic signals, providing a more precise description of the phylogenetic signal in studies focused on phylogenetic signal. Comparing PACA and Phy-PCA results can help determine the relative importance of phylogenetic and other signals in the data.
METHODS IN ECOLOGY AND EVOLUTION
(2021)
Article
Engineering, Multidisciplinary
Zhijiang Lou, Zedong Li, Youqing Wang, Shan Lu
Summary: This paper introduces an improved neural component analysis (INCA) method, which addresses the issue of NCA's inability to handle non-Gaussian features by proposing a new cost function based on kurtosis. It also improves the extraction of key information from process data by selecting principal components (PCs) in the original data space. Experimental results show that INCA outperforms other methods in fault detection.
Article
Chemistry, Analytical
Yusheng Lang, Lilin Zhou, Yutaka Imamura
Summary: Time-of-flight secondary ion mass spectrometry (ToF-SIMS) is an important analysis technique for gathering information from surfaces. This study proposed a new approach that treats ToF-SIMS spectra as images and uses convolutional neural network (CNN) for analysis, avoiding the challenges of descriptor generation.
ANALYTICAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Leander Corrie, Jaskiran Kaur, Ankit Awasthi, Sukriti Vishwas, Monica Gulati, Sumant Saini, Bimlesh Kumar, Narendra Kumar Pandey, Gaurav Gupta, Harish Dureja, Dinesh Kumar Chellapan, Kamal Dua, Devesh Tewari, Sachin Kumar Singh
Summary: The study successfully prepared solid self-nanoemulsifying drug delivery systems (S-SNEDDSs) using isomalt as a pharmaceutical carrier, improving the oral bioavailability of lipophilic curcumin. The suitability of the solid carrier was evaluated and optimized through various assessments, including formulation optimization and adsorption studies. The optimized S-SNEDDS showed significant enhancements in dissolution rate and oral bioavailability compared to naive curcumin.
Article
Medicine, Legal
Norimitsu Akiba, Atsushi Nakamura, Takayuki Sota, Kazuhito Hibino, Hidetoshi Kakuda, Maurice C. G. Aalders
Summary: This study presents a method for separating overlapping fingerprints using the difference in fluorescence spectra. Hyperspectral data was recorded using a hyperspectral imager, and PCA and MCR-ALS were applied to determine the optimal method for obtaining high-contrast individual fingerprint images. The results showed that using MCR-ALS combined with PCA-based initialization can successfully separate overlapping fingerprints into individual fingerprints, and a parameter-free separation method was proposed.
JOURNAL OF FORENSIC SCIENCES
(2022)
Article
Physics, Multidisciplinary
Tao Xin, Liangyu Che, Cheng Xi, Amandeep Singh, Xinfang Nie, Jun Li, Ying Dong, Dawei Lu
Summary: The study proposes a new quantum Principal Component Analysis (qPCA) algorithm using hybrid classical-quantum control, significantly reducing experimental complexity. By training a quantum processor, the algorithm encodes eigenface information from the training dataset and learns to recognize new face images with high fidelities, opening up new avenues for qPCA applications in theory and experiment.
PHYSICAL REVIEW LETTERS
(2021)
Review
Instruments & Instrumentation
J. Renwick Beattie, Francis W. L. Esmonde-White
Summary: Spectroscopy rapidly captures a large amount of data, which is processed using principal component analysis to simplify complex spectral datasets into comprehensible information. Despite its wide use, the linear algebra behind principal component analysis is often not well understood by applied scientists and spectroscopists. The process traces the journey of spectra and relies solely on the information within the spectra to provide meaningful interpretation and analysis.
APPLIED SPECTROSCOPY
(2021)
Article
Biochemistry & Molecular Biology
Leila Narimani, Vannajan Sanghiran Lee, Yatimah Alias, Ninie Suhana Manan, Pei Meng Woi
Summary: Computational and experimental approaches were used to design a fluorescein derivative as a calcium ion (Ca2+) receptor. The study showed that the fluorescein derivative exhibited good selectivity and discrimination towards Ca2+ over potassium ion (K+) and magnesium ion (Mg2+). The results suggest that this method could be applied to the determination of cationic plant macronutrients in precision agriculture and other applications.
Article
Engineering, Chemical
Gonzalo Reyes, Walter Diaz, Carlos Toro, Eduardo Balladares, Sergio Torres, Roberto Parra, Alejandro Vasquez
Summary: This research reported spectral detection of copper oxide from combustion tests of chalcopyrite particles and copper concentrates. Different analysis methods were used to process the spectral data and identify emission lines or spectral bands of copper oxides, showing the potential of using spectral analysis techniques on copper sulfide combustion spectra.
Article
Chemistry, Analytical
Somaye Vali Zade, Hamid Abdollahi
Summary: Pattern recognition models establish the relationship between variables and object classes. Different algorithms are needed to account for variations in measured variables, object patterns, and relationship models. MCR-ALS method, which incorporates physical and chemical information, simplifies result interpretation. The efficiency of MCR-DA and PLS-DA methods were evaluated and compared for discriminating olive oil samples.
MICROCHEMICAL JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Anastasiia Surkova, Andrey Bogomolov
Summary: By utilizing confocal Raman microscopy, this study investigates the chemical microstructure of milk samples of various compositions. The results show the spatial distribution of the main chemical components, such as fat, protein, and lactose, using intuitive graphical maps.
Article
Engineering, Electrical & Electronic
Gad Zalcberg, Ami Wiesel
Summary: This paper investigates Fair Principal Component Analysis (FPCA) and proposes addressing it using simple sub-gradient descent. The study shows that the landscape of optimization is benign in the case of orthogonal targets, and all local minima are globally optimal. Interestingly, the SDR approach leads to sub-optimal solutions in this orthogonal case.
IEEE TRANSACTIONS ON SIGNAL PROCESSING
(2021)
Article
Chemistry, Applied
Paraskevi Tsermoula, Mie Rostved Bechsh, Christoffer Friis, Soren Balling Engelsen, Bekzod Khakimov
Summary: NPN compounds from dairy processing side-streams show promise as a source for new products. The NPN profile of lactose production samples was analyzed using GC-MS and 1H NMR spectroscopy, identifying 35 NPN compounds including amino acids, organic acids, and other classes. The quantification of NPN compounds revealed their decrease during lactose production, with urea, ammonia, glycerophosphocholine, creatine, creatinine, orotic acid, and choline being the most dominant. Mother liquor concentrate had the highest NPN concentration, while lactose powder had substantial amounts of N-acetylglucosamine, phosphocholine, and orotic acid. The NPN compounds accounted for 57-99% of total nitrogen, with the highest recovery found in reverse osmosis retentate, mother liquor concentrate, wash water, and reverse osmosis permeate." The lowest recovery was found in lactose powder.
Article
Engineering, Biomedical
Heidi Kyung Noddeland, Marianne Lind, Louise Bastholm Jensen, Karsten Petersson, Tine Skak-Nielsen, Flemming Hofmann Larsen, Martin Malmsten, Andrea Heinz
Summary: This study developed enzyme-responsive hydrogels for the delivery of anti-inflammatory drugs for the treatment of inflammatory skin diseases. The hydrogels were crosslinked with polyethylene glycols using peptide linkers that were sensitive to matrix metalloproteinases. The drug release was triggered by matrix metalloproteinases and depended on the type of crosslinker and polyethylene glycol polymer.
ACTA BIOMATERIALIA
(2023)
Article
Fisheries
Ashild Krogdahl, Elvis M. Chikwati, Aleksei Krasnov, Anusha Dhanasiri, Gerd M. Berge, Violetta Aru, Bekzod Khakimov, Soren Balling Engelsen, Hilde Vinje, Trond M. Kortner
Summary: This study aimed to investigate whether increased fishmeal levels and supplementation with choline, beta-glucan, and nucleotides could reduce the symptoms of steatosis and inflammation in Atlantic salmon fed plant rich diets. The results showed that increasing fishmeal levels and supplementation reduced steatosis but had no effect on inflammation. Choline level appeared to be related to these effects. The study also found that increasing fishmeal levels increased microbial richness and diversity in the gut, but only for unsupplemented diets. An average choline requirement of 3.5 g/kg was indicated for Atlantic salmon in the present life stage and condition.
AQUACULTURE NUTRITION
(2023)
Article
Chemistry, Applied
Aleksandra M. Kozlowski, Edwin A. Yates, Johannes P. Roubroeks, Kristoffer Tommeraas, Flemming H. Larsen, Alan M. Smith, Gordon A. Morris
Summary: The study found that heparin is relatively stable during extraction and purification processes, but undergoes structural changes at high temperature and pH 12 in buffered solution. This provides an important insight for heparin manufacturers.
CARBOHYDRATE POLYMERS
(2023)
Article
Nutrition & Dietetics
Jacob Bulow, Bekzod Khakimov, Soren Reitelseder, Rasmus Bechshoft, Mikkel Jensen, Gerrit van Hall, Soren Balling Engelsen, Lars Holm
Summary: This study investigated the impact of 12 months of protein supplementation with or without physical exercise training on the basal and postprandial MPS and the skeletal muscle metabolome of healthy older Danes. The results showed that one year of protein supplementation had no effect on the MPS or the skeletal muscle metabolome of older individuals.
EUROPEAN JOURNAL OF NUTRITION
(2023)
Article
Fisheries
Ashild Krogdahl, Anusha K. S. Dhanasiri, Aleksei Krasnov, Violetta Aru, Elvis M. Chikwati, Gerd M. Berge, Soren Balling Engelsen, Trond M. Kortner
Summary: Functional feed ingredients are commonly used in feeds for Atlantic salmon to improve immune functions and reduce gut inflammation. However, their effectiveness is often uncertain. This study evaluated the effects of two packages of functional feed ingredients on inflammation models in salmon. The results showed that the inclusion of these ingredients did not significantly alleviate inflammation in salmon fed soybean meal, but they did alter the microbiota composition. The overall importance of this study is 9 out of 10.
FISH & SHELLFISH IMMUNOLOGY
(2023)
Article
Chemistry, Applied
Zhenyu Liu, Yuyue Zhong, Bekzod Khakimov, Yongxia Fu, Tomasz Pawel Czaja, Jacob Judas Kain Kirkensgaard, Andreas Blennow, Qun Shen, Soren Balling Engelsen
Summary: This study investigates the effects of using High hydrostatic pressure (HHP) as a pre-treatment to promote Maltogenic alpha-amylase (MA) catalysis. The results show that HHP enhances the reactivity of MA by causing more indentations and fissures in starch granules. Furthermore, the combination of HHP and MA treatment increases the proportion of short malto-oligosaccharide chains with degrees of polymerization (DP) 1-9, while decreasing the proportion of longer chains with DP 13-24.
FOOD HYDROCOLLOIDS
(2023)
Article
Biochemistry & Molecular Biology
Yongxin Ye, Jiahua Fan, Zhiteng Chen, Xiuwen Li, Maoxiong Wu, Wenhao Liu, Shiyi Zhou, Morten Arendt Rasmussen, Soren Balling Engelsen, Yangxin Chen, Bekzod Khakimov, Min Xia
Summary: This study aimed to identify plasma lipoproteins as potential biomarkers for assessing the severity of coronary lesions in UA patients. Ten important lipoproteins were identified using proton nuclear magnetic resonance spectroscopy. These lipoproteins showed significant discrimination power in distinguishing high GS UA patients from NCA patients.
Article
Nutrition & Dietetics
Alessia Trimigno, Bekzod Khakimov, Morten Arendt Rasmussen, Lars Ove Dragsted, Thomas Meinert Larsen, Arne Astrup, Soren Balling Engelsen
Summary: The New Nordic Diet (NND) has been found to have a positive impact on weight loss and blood pressure reduction in obese individuals. This study examined the differences in blood plasma metabolites and lipoprotein biomarkers between subjects who followed the Average Danish Diet (ADD) or NND. The findings suggest that the NND affects the plasma metabolome and lipoprotein profiles, with specific biomarkers such as HDL-1 cholesterol, apolipoprotein A1, phospholipids, and ketone bodies playing a significant role.
FRONTIERS IN NUTRITION
(2023)
Article
Chemistry, Applied
Paraskevi Tsermoula, Mie Rostved Bechshoft, Christoffer Friis, Soren Balling Engelsen, Bekzod Khakimov
Summary: Molecular profiling was carried out on side-streams and lactose powder generated from whey permeate production, revealing minor compounds that affect lactose crystallization and lactose powder properties. The analysis identified 110 compounds, with 49 of them quantified using GC-MS and 1H NMR spectroscopy. The study showed the composition of the side-streams changed during the unit operations, and certain compounds co-crystallized with lactose in the production process.
Article
Chemistry, Applied
Jose Manuel Amigo, Birthe Moller Jespersen, Frans van den Berg, Jorgen Juul Jensen, Soren B. Engelsen
Summary: The Danish buttered cookie is a well-known confectionery product that is produced using batch-wise and continuous dough mixing methods. This study analyzed the physicochemical differences of the cookies after baking and found that the changes in texture between the two production methods are mainly attributed to the difference in crystalline sucrose and the presence of migrated butter-fat spots on the surface of the cookies in continuous production. Near Infrared hyperspectral imaging and Chemometrics were used to conduct the analysis.
Article
Engineering, Chemical
Margherita Tonolini, Frans W. J. van den Berg, Peter Baek Skou, Klavs Martin Sorensen, Soren Balling Engelsen
Summary: The combination of near-infrared spectroscopy (NIRS) and chemometric techniques can be used for monitoring protein composition in industrial whey streams. Continuous monitoring using in-line NIRS allows for a comprehensive understanding of the protein fractionation process and provides valuable information for process optimization.
JOURNAL OF FOOD ENGINEERING
(2023)
Article
Nutrition & Dietetics
Kristina Pigsborg, Valdemar Stentoft-Larsen, Samuel Demharter, Mona Adnan Aldubayan, Alessia Trimigno, Bekzod Khakimov, Soren Balling Engelsen, Arne Astrup, Mads Fiil Hjorth, Lars Ove Dragsted, Faidon Magkos
Summary: A predictive model was developed using machine learning to predict successful weight loss on a New Nordic Diet. The study found that individual responses to weight loss vary and the optimal diet for successful weight loss may differ for different individuals. This research is important for improving precision dietary treatment for obesity.
FRONTIERS IN NUTRITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Hadeel Moustafa, Flemming H. Larsen, Anders O. Madsen, Stephan P. A. Sauer
Summary: In this work, a systematic theoretical investigation of C-13 NMR chemical shifts for several mono-, di-, and trisaccharides in the solid state is presented. The chemical shifts were calculated using density functional theory (DFT) and the gauge including the projector augmented wave (GIPAW) method. The results showed that the formation of glycosidic linkages and the presence of crystal water can lead to significant changes in the C-13 NMR chemical shifts.
Article
Endocrinology & Metabolism
Diyora Kurmaeva, Yongxin Ye, Inal Bakhytkyzy, Violetta Aru, Dilbar Dalimova, Shahlo Turdikulova, Lars Ove Dragsted, Soren Balling Engelsen, Bekzod Khakimov
Summary: Uzbekistan has a high number of diet-related chronic diseases, possibly due to the high consumption of animal fats. Despite this, sheep meat, which is high in fats and acids, is considered healthy by locals. This study aimed to investigate the association between sheep meat intake frequency and blood plasma metabolites and lipoproteins in healthy Uzbek adults.
