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
Automation & Control Systems
Zhonghao Xie, Xi'an Feng, Xiaojing Chen
Summary: This paper proposes a robust method for PLS based on the idea of least trimmed squares (LTS), which effectively deals with high-dimensional regressors. By formulating the LTS problem as a concave maximization problem, the complexity of solving LTS is simplified. The results from simulation and real data sets demonstrate the effectiveness and robustness of the proposed approach.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Automation & Control Systems
Matteo Stocchero, Martino De Nardi, Bruno Scarpa
Summary: PLS regression is a technique for multivariate responses in the presence of multicollinearity, and efforts have been made to extend it to classification problems. A new technique called PLS for classification has been introduced to address the general G-class problem, estimating conditional probabilities and using score vectors for model interpretation.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Multidisciplinary Sciences
M. Mamouei, K. Budidha, N. Baishya, M. Qassem, P. A. Kyriacou
Summary: The use of linear models in spectroscopy applications is valid, however, nonlinear effects may exist in high concentrations and scattering media, justifying the use of complex nonlinear models.
SCIENTIFIC REPORTS
(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
Haithem A. B. Mustafa, Ozan Akkus
Summary: Spatially-offset Raman spectroscopy (SORS) is increasingly popular for detecting analytes through barriers. This study compared two SORS modes, inverse (iSORS) and diffuse (dSORS), for depth-probing Raman spectroscopy applications, finding dSORS to provide stronger signal collection from depth layers while iSORS is more effective in eliminating barrier layer contributions.
VIBRATIONAL SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Martha Z. Vardaki, Konstantinos Seretis, Georgios Gaitanis, Ioannis D. Bassukas, Nikolaos Kourkoumelis
Summary: This study utilizes a newly developed Raman spectroscopy technique (Spatially Offset Raman Spectroscopy, SORS) on skin tissue from different anatomical areas to investigate the contribution of different skin layers to the recorded Raman signal. The results show that using a diffuse beam with zero offset to probe a sampling volume where the lesion is typically included (surface to epidermis-dermis junction) provides the optimal signal-to-noise ratio (SNR) and may be utilized in future skin cancer screening applications.
APPLIED SCIENCES-BASEL
(2021)
Article
Automation & Control Systems
Matteo Stocchero, Martino De Nardi, Bruno Scarpa
Summary: In this study, an alternative formulation of PLS2 based on gradient descent method is proposed and a new algorithm called gradient descent PLS2 is introduced to solve the least squares problem. The algorithm uses well-defined elements of linear algebra and is developed within the field of non-linear programming, showing equivalent performance to the standard eigenvalue PLS2 algorithm.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
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
Spectroscopy
Masoumeh Valaee, Mahmoud Reza Sohrabi, Fereshteh Motiee
Summary: In this study, two chemometrics methods, PLS and LS-SVM, were used to determine the content of zidovudine (ZDV) and lamivudine (LMV) in synthetic mixtures and anti-HIV pharmaceutical formulation. The results showed that both methods achieved accurate determination of the two components with good recovery rates. The comparison with HPLC as a reference technique demonstrated the reliability of the chemometrics approaches for routine analysis and quality control of the drug.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Review
Business
Marko Sarstedt, Lacramioara Radomir, Ovidiu Ioan Moisescu, Christian M. Ringle
Summary: With the increasing use of partial least squares structural equation modeling (PLS-SEM) in business research, latent class analyses for identifying and addressing unobserved heterogeneity have also gained attention. Finite mixture PLS (FIMIX-PLS) plays a central role in this area, but researchers need to make careful choices to avoid incorrect results.
JOURNAL OF BUSINESS RESEARCH
(2022)
Article
Multidisciplinary Sciences
Xiangyu Guo, Ahmed Jahoor, Just Jensen, Pernille Sarup
Summary: In this study, metabolomic spectra were used to predict malting quality phenotypes in different locations, and the prediction ability of different models and training population sizes were compared. The results showed that more than 90% of the total variance in malting quality traits could be explained by metabolomic features. The prediction accuracy increased with increasing training population size and stabilized when the size reached 1000. The optimal number of components considered in the prediction models was 20. The accuracy using cross-validation ranged from 0.722 to 0.865 for leave-one-line-out and from 0.517 to 0.817 for leave-one-location-out. Therefore, metabolomic prediction of malting quality traits using metabolomic features has high accuracy, and MBLUP is better than PLSR when the training population size is larger than 100.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Applied
Eleonora Truzzi, Lucia Marchetti, Arianna Fratagnoli, Maria Cecilia Rossi, Davide Bertelli
Summary: This study investigates the applicability of 1H NMR spectroscopy coupled with chemometric analysis in the quality control of dark chocolate. It successfully detects cocoa-butter equivalents (CBEs) above the allowed limit set by European regulations. Multivariate statistical models were created using datasets of peak areas or spectral variables in the glycerol region. Partial least-squares discriminant analysis (PLS-DA) and regression (PLS-R) methods were used to identify the type of CBE and quantify its concentration. The fingerprinting models showed promising results in classifying and quantifying CBEs in chocolate blends, demonstrating the usefulness of NMR in chocolate quality control.
Article
Automation & Control Systems
Michel Thiel, Nicolas Sauwen, Tastiana Khamiakova, Tor Maes, Bernadette Govaerts
Summary: This paper introduces a practical framework based on different dimension-reduction and calibration methods for tracking chemical experiments organized in batches, aiming to visualize and interpret chemical reaction kinetics in real time or off-line, and predict chemical component concentrations over time. Results show that NMF and MCR provide better interpretability for chemical reactions compared to PCA, and unsupervised methods such as PCA, NMF or MCR can be used to predict concentrations of chemical compounds continuously with good precision and interpretability.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Pediatrics
Sajjad Rostamzadeh, Mahnaz Saremi, Shahram Vosoughi, Bruce Bradtmiller, Leila Janani, Ali Asghar Farshad, Fereshteh Taheri
Summary: This study found that boys and girls did not have significant differences in hand strength before the age of 10, but boys had significantly stronger handgrip and pinches than girls after the age of 11, and the dominant hand was stronger than the non-dominant hand. Strong correlations were found between hand length and hand strength, with some anthropometric indices accounting for 46% of the total variance according to partial least squares analysis.
Article
Biochemical Research Methods
Waleed A. Hassanain, Emad L. Izake
Article
Biochemical Research Methods
Mahnaz D. Gholami, Prashant Sonar, Godwin A. Ayoko, Emad L. Izake
Summary: Utilizing the disulphide bond structure of insulin and a benzothiazole Raman probe, insulin was quantified in ultralow concentrations using SERS quenching, meeting requirements for monitoring its blood concentration in patients. The new method shows potential for rapid determination of proteins in formulations and biological fluids due to the presence of disulfide bonds in many proteins and peptides.
DRUG TESTING AND ANALYSIS
(2021)
Article
Chemistry, Analytical
Mahnaz D. Gholami, Prashant Sonar, Godwin A. Ayoko, Emad L. Izake
SENSORS AND ACTUATORS B-CHEMICAL
(2020)
Article
Materials Science, Biomaterials
Maedeh Koohi Moftakhari Esfahani, Nazrul Islam, Peter J. Cabot, Emad L. Izake
Summary: This study developed TBZ MCM-41 nanoparticles using mesoporous silica nanoparticles as a drug carrier and demonstrated their potential in improving the solubility and therapeutic efficacy of TBZ against prostate cancer cells.
ACS BIOMATERIALS SCIENCE & ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Mahnaz D. Gholami, Qian Liu, Prashant Sonar, Sergei Manzhos, Godwin A. Ayoko, Emad L. Izake
Summary: Cyanide is a hazardous ion, and there is a high demand for sensitive and selective sensors for its monitoring. The novel chemosensor TBC-DPPN can detect CN- in water samples through visual and vibrational spectroscopy, with high selectivity and sensitivity. The mechanism of CN- sensing by TBC-DPPN sensor is confirmed by spectral measurements and DFT calculations, enabling detection of CN- in water below recommended limits.
ADVANCED MATERIALS TECHNOLOGIES
(2022)
Article
Chemistry, Analytical
Mahnaz D. Gholami, Anthony P. O'Mullane, Prashant Sonar, Godwin A. Ayoko, Emad L. Izake
Summary: A novel electrochemical immunosensor was developed for rapid and selective detection of cTnI in blood plasma, demonstrating potential application in pathological laboratories and point-of-care settings.
ANALYTICA CHIMICA ACTA
(2021)
Article
Chemistry, Analytical
Waleed A. Hassanain, Frederick L. Theiss, Emad L. Izake
Summary: The proposed SERS method is sensitive for distinguishing between recombinant and endogenous EPO isoforms, with the ability to quantify them at low concentrations. The method shows diagnostic Raman bands that allow for accurate discrimination of the different EPO isoforms, with high reproducibility and sensitivity.
Article
Pharmacology & Pharmacy
Maedeh Koohi Moftakhari Esfahani, Seyed Ebrahim Alavi, Peter J. Cabot, Nazrul Islam, Emad L. Izake
Summary: Low water solubility limits the clinical application of fenbendazole as an anticancer drug. In this study, PEGylated MCM nanoparticles loaded with FBZ were found to effectively enhance the cytotoxicity effect against human prostate cancer PC-3 cells, showing potential for prostate cancer treatment.
Review
Pharmacology & Pharmacy
Maedeh Koohi Moftakhari Esfahani, Seyed Ebrahim Alavi, Peter J. Cabot, Nazrul Islam, Emad L. Izake
Summary: This review discusses the biomedical application of mesoporous silica nanoparticles (MSNs) as drug carriers for cancer therapy. MSNs, with their unique properties, show great potential for improving drug solubility and delivery. The development of multimodal anticancer therapeutics and chemical modifications can further enhance the applications of MSNs. Safety issues related to these nanoparticles are also discussed.
Article
Biochemical Research Methods
Serena Nihal, Kristyan Guppy-Coles, Mahnaz D. Gholami, Chamindie Punyadeera, Emad L. Izake
Summary: In this paper, a sensitive and highly specific biosensing method for the detection of harmful viruses was proposed. The method utilizes surface enhanced Raman spectroscopy (SERS) to screen the S1 protein of SARS-CoV-2 virus in biological fluids. This label-free SERS biosensing method has the potential for rapid and low-cost detection in remote areas and developing countries.
Article
Chemistry, Analytical
Mahnaz D. Gholami, Kristyan Guppy-Coles, Serena Nihal, Daman Langguth, Prashant Sonar, Godwin A. Ayoko, Chamindie Punyadeera, Emad L. Izake
Summary: The paper presents a simple optical sensing method for the screening of SARS-CoV-2 through its spike protein subunit S1. The method utilizes a target-specific extractor chip to bind the protein from the biological specimens. The paper-based sensing method has the potential for screening various viruses and can be used in areas with limited scientific infrastructure.
Article
Pharmacology & Pharmacy
Shahjabeen Sharif, Saiqa Muneer, Emad L. Izake, Nazrul Islam
Summary: This study investigated the development and characterization of leucine and magnesium stearate (MgSt) embedded wet milled inhalable ibuprofen (IBF) dry powder inhaler (DPI) formulations. The presence of leucine enhanced the aerosolization and solubility of the IBF microparticles, making it a potential option for inhalation formulations. The wet milling method successfully prepared inhalable IBF microparticles with improved flow properties.
Article
Chemistry, Analytical
Mahnaz D. Gholami, Frederick Theiss, Prashant Sonar, Godwin A. Ayoko, Emad L. Izake
Article
Electrochemistry
Waleed A. Hassanain, Arumugam Sivanesan, Godwin A. Ayoko, Emad L. Izake
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2020)
Article
Chemistry, Analytical
Mahnaz D. Gholami, Sergei Manzhos, Prashant Sonar, Godwin A. Ayoko, Emad L. Izake
