Article
Spectroscopy
Huan Zhang, Xiaoyun Hu, Limei Liu, Junfu Wei, Xihui Bian
Summary: This study successfully utilized near infrared spectroscopy combined with chemometrics to quantitatively analyze the corn oil content in binary to hexanary edible blend oils. By employing spectral preprocessing and variable selection techniques, accurate prediction models were developed to determine the pure oil content in the blend oils.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Chemistry, Applied
Adriano de Araujo Gomes, Silvana M. Azcarate, Paulo Henrique Gonsalves Dias Diniz, David Douglas de Sousa Fernandes, Germano Veras
Summary: Food analysis is crucial for ensuring the quality and integrity of food products, and selecting effective variables is key to improving the accuracy and robustness of models. By discarding non-informative and redundant signals, more accurate and interpretable models can be established.
Article
Biochemistry & Molecular Biology
Giovanna Abrantes, Valber Almeida, Angelo Jamil Maia, Rennan Nascimento, Clistenes Nascimento, Ygor Silva, Yuri Silva, Germano Veras
Summary: Soil is an important natural resource, and the presence of excessive metals can decrease environmental quality. Analyzing soil metal contents can be costly and time consuming, but near-infrared spectroscopy coupled with chemometric tools can offer a cost-effective alternative. This study evaluated the performance of the Firefly algorithm in predicting metals in river basin soils and found that it outperformed deterministic algorithms in certain cases.
Review
Energy & Fuels
Mariana K. Moro, Francine D. dos Santos, Gabriely S. Folli, Wanderson Romao, Paulo R. Filgueiras
Summary: This paper provides an overview of using NMR and IR spectroscopy combined with chemometrics for crude oil characterization, emphasizing the advantages in cost reduction and efficiency improvement.
Review
Chemistry, Analytical
Luis Cuadros-Rodriguez, Ana M. Jimenez-carvelo, M. D. Fernandez-Ramos
Summary: Microfluidic analytical devices made from glass, polymeric materials or paper are powerful tools in various fields, with optical-based devices capable of measuring molecular spectroscopic properties. While most developments still focus on univariate models, multivariate models can optimize experimental variables, classify materials, or determine multiple physical-chemical properties simultaneously.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Analytical
Farnoosh Koleini, Parvaneh Balsini, Hadi Parastar
Summary: A multi-residue method using gas chromatography coupled with flame ionisation detector was developed for simultaneous determination of multiple pesticides in milk. The method involved sample clean-up and preconcentration steps, and the analytical performance of the method was evaluated and met the criteria.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY
(2022)
Review
Biochemistry & Molecular Biology
Lukasz Komsta, Katarzyna Wicha-Komsta, Tomasz Kocki
Summary: This article introduces the uncertainty problem in chromatographic calibration, emphasizing the impact of different designs on calibration curve estimation and prediction, and concludes that nonuniform designs are a more effective alternative.
Article
Food Science & Technology
Larissa K. R. Silva, Josane C. Jesus, Rebeca R. Onelli, Daniele G. Conceicao, Leandro S. Santos, Sibelli P. B. Ferrao
Summary: The study utilized spectroscopy and chemometric approaches to discriminate Coalho cheese from different mesoregions of the State of Bahia, Brazil, with near infrared spectroscopy showing great effectiveness in distinguishing the cheeses.
INTERNATIONAL JOURNAL OF DAIRY TECHNOLOGY
(2021)
Article
Spectroscopy
Ryan B. Anderson, Olivier Forni, Agnes Cousin, Roger C. Wiens, Samuel M. Clegg, Jens Frydenvang, Travis S. J. Gabriel, Ann Ollila, Susanne Schroder, Olivier Beyssac, Erin Gibbons, David S. Vogt, Elise Clave, Jose-Antonio Manrique, Carey Legett, Paolo Pilleri, Raymond T. Newell, Joseph Sarrao, Sylvestre Maurice, Gorka Arana, Karim Benzerara, Pernelle Bernardi, Sylvain Bernard, Bruno Bousquet, Adrian J. Brown, Cesar Alvarez-Llamas, Baptiste Chide, Edward Cloutis, Jade Comellas, Stephanie Connell, Erwin Dehouck, Dorothea M. Delapp, Ari Essunfeld, Cecile Fabre, Thierry Fouchet, Cristina Garcia-Florentino, Laura Garcia-Gomez, Patrick Gasda, Olivier Gasnault, Elisabeth M. Hausrath, Nina L. Lanza, Javier Laserna, Jeremie Lasue, Guillermo Lopez, Juan Manuel Madariaga, Lucia Mandon, Nicolas Mangold, Pierre-Yves Meslin, Anthony E. Nelson, Horton Newsom, Adriana L. Reyes-Newell, Scott Robinson, Fernando Rull, Shiv Sharma, Justin Simon, Pablo Sobron, Imanol Torre Fernandez, Arya Udry, Dawn Venhaus, Scott M. McLennan, Richard Morris, Bethany Ehlmann
Summary: The SuperCam instrument on the Perseverance rover uses laser induced breakdown spectroscopy (LIBS) to analyze the chemical composition of targets on Mars. Preprocessing and optimization models are applied to achieve accurate quantitative results.
SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY
(2022)
Review
Chemistry, Analytical
Andrey V. Kalinichev, Silvia E. Zieger, Klaus Koren
Summary: Chemical imaging using optodes is an important and rapidly expanding field. This review highlights the significance of multiparameter imaging and discusses technological milestones, strategies, and future prospects.
Article
Energy & Fuels
Balaji Mohan, Abdullah S. AlRamadan, Yasser Al-Qahtani, Yoann Viollet, Jihad Badra
Summary: In this study, a design of experiments and machine learning based optimization framework was developed for engine calibration. The framework facilitated the identification of the global optimum and reduced the number of experimental runs.
Article
Mathematics, Interdisciplinary Applications
Antony Overstall, James McGree
Summary: In this paper, an extended framework is proposed to enhance robustness, ensure computational feasibility, and allow realistic prior specification. An asymptotic approximation to the expected loss under an alternative model is derived, and the properties of different loss functions are established. The framework is demonstrated in various experimental design scenarios.
Article
Chemistry, Multidisciplinary
David Brynn Hibbert, Ernst-Heiner Korte, Ulf Ornemark
Summary: Recommendations are made for standardizing metrological terminology in analytical chemistry, including defining concepts related to laboratory practice and quality assurance using references from extensive quality literature, particularly ISO standards.
PURE AND APPLIED CHEMISTRY
(2021)
Article
Engineering, Chemical
Sylwester Mazurek, Kamil Pichlak, Roman Szostak
Summary: This study conducted a quantitative analysis of vitamins A and E in commercial ointments using partial least squares models based on FT Raman spectra. The composition of samples was controlled through principal component analysis, and the Raman technique was found to allow for accurate analysis of semisolid formulations.
Article
Biochemistry & Molecular Biology
Ioanna Dagla, Anthony Tsarbopoulos, Evagelos Gikas
Summary: An ultra-high-performance liquid chromatography method coupled with UV detection was developed for the quantitation of CMS in injectable formulations. The methodology was validated for a range of 100-220 μg/mL and showed success in optimizing chromatographic parameters and model construction, providing a reliable quality control method for the pharmaceutical industry.
Article
Chemistry, Multidisciplinary
Ilya Kuselman, Francesca R. Pennecchi, Ricardo J. N. B. da Silva, David Brynn Hibbert
Summary: This study applies the Bayesian approach to define the risks of false decisions on the conformity of a multicomponent material or object due to measurement uncertainty. It explores the relationship between total risk and specific risk, and formulates a model for the total probability of false decisions. The paper also provides examples of risk evaluation for conformity assessment of various materials.
PURE AND APPLIED CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Zhifang Chai, Amares Chatt, Peter Bode, Jan Kucera, Robert Greenberg, David B. Hibbert
Summary: These recommendations provide a vocabulary of basic radioanalytical terms relevant to radioanalysis, nuclear analysis, and related techniques. They aim to facilitate understanding of compositional and structural analyses of materials in the context of nuclear processes, techniques, and effects.
PURE AND APPLIED CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Adriaan M. H. van der Veen, Juris Meija, Antonio Possolo, David Brynn Hibbert
Summary: This report provides guidelines for using standard atomic weights and discusses methods for calculating uncertainties of relative molecular masses and material-specific atomic weights.
PURE AND APPLIED CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
David Brynn Hibbert, Ernst-Heiner Korte, Ulf Ornemark
Summary: Recommendations are made for standardizing metrological terminology in analytical chemistry, including defining concepts related to laboratory practice and quality assurance using references from extensive quality literature, particularly ISO standards.
PURE AND APPLIED CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Resat Apak, Antony Calokerinos, Shela Gorinstein, Marcela Alves Segundo, David Brynn Hibbert, Ilhami Gulcin, Sema Demirci Cekic, Kubilay Guclu, Mustafa Ozyurek, Saliha Esin Celik, Luis M. Magalhaes, Patricia Arancibia-Avila
Summary: This project aims to investigate the quenching chemistry of biologically important reactive oxygen and nitrogen species, evaluate the scavenging activity of antioxidants with existing methods, and emphasize the need for developing more refined assays to provide a comprehensive study of antioxidants and reactive species.
PURE AND APPLIED CHEMISTRY
(2022)
Article
Chemistry, Physical
Muhammad I. Ahmed, Lakshitha J. Arachchige, Zhen Su, David B. Hibbert, Chenghua Sun, Chuan Zhao
Summary: The electrochemical nitrogen reduction reaction (NRR) can be an alternative to the Haber-Bosch process for ammonia production, and single-atom catalysts have been proven effective in improving the reaction. By modulating the electronic structure of iron and tethering it to sulfur, the NRR performance can be enhanced.
Article
Chemistry, Analytical
Ricardo J. N. Bettencourt da Silva, Felipe Lourenco, D. Brynn Hibbert
Summary: The article presents a tool for setting multivariate acceptance limits applicable to correlated measurements. The tool allows for the decision about conformity of an item based on the simple comparison of the measured values with the acceptance limits. It is successfully applied to various conformity problems.
ANALYTICAL LETTERS
(2022)
Article
Environmental Sciences
Tamar Gadrich, Ilya Kuselman, Francesca R. Pennecchi, D. Brynn Hibbert, Anastasia A. Semenova, Pui Sze Cheow, Vladimir N. Naidenko
Summary: This study presents a case study on ordinal data from human organoleptic examination of drinking water obtained from 49 ecological laboratories. The application of the recently developed ORDANOVA method reveals its usefulness and reliability in analyzing and understanding categorical data related to the intensity of water odor and taste.
JOURNAL OF WATER AND HEALTH
(2022)
Article
Chemistry, Multidisciplinary
Igor M. Villa, Norman E. Holden, Antonio Possolo, Ryan Ben Ickert, David Brynn Hibbert, Paul R. Renne, Mauro L. Bonardi, Paul De Bievre
Summary: The IUPAC-IUGS joint Task Group has evaluated the half-lives of six long-lived radioactive nuclides and recommends three robust estimates. However, for other nuclides, further investigations are needed to resolve uncertainties.
PURE AND APPLIED CHEMISTRY
(2022)
Article
Food Science & Technology
Tamar Gadrich, Francesca R. R. Pennecchi, Ilya Kuselman, D. Brynn Hibbert, Anastasia A. A. Semenova, Pui Sze Cheow
Summary: The newly developed statistical technique of two-way ordinal analysis of variation (ORDANOVA) was applied for the first time to sensory responses in combination with multinomial ordered logistic regression of a response category vs. chemical composition. A case study on sausage samples showed statistically significant differences between producers' samples and insignificant differences between experts' responses related to the same sample. The influence of chemical composition on sensory responses was modeled using multinomial ordered logistic regression, providing insights into understanding food quality properties.
JOURNAL OF FOOD QUALITY
(2022)
Review
Chemistry, Multidisciplinary
Jan Kaiser, David Brynn Hibbert, Juergen Stohner
PURE AND APPLIED CHEMISTRY
(2023)
Article
Chemistry, Analytical
Danielle Bennett, Xueqian Chen, Gregory J. Walker, Sacha Stelzer-Braid, William D. Rawlinson, D. Brynn Hibbert, Richard D. Tilley, J. Justin Gooding
Summary: Plasmonic nanoparticles in dimer format are used for single molecule sensing, where the interaction with hairpin DNA leads to a shift in localized surface plasmon resonance. Spectroscopy may detect this shift, but point-of-care devices require a faster analysis method. By using dark-field imaging and digital analysis, the plasmonic resonance shift of thousands of dimer structures can be measured in minutes. The challenge is separating dimers from non-specifically bound clusters to achieve accurate results. The LAB-based classifier algorithm demonstrated the highest accuracy for this digital separation.
ANALYTICAL CHEMISTRY
(2023)
Correction
Chemistry, Analytical
Danielle Bennett, Xueqian Chen, Gregory J. Walker, Milad Mehdipour, Sacha Stelzer-Braid, William D. Rawlinson, D. Brynn Hibbert, Richard D. Tilley, J. Justin Gooding
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
David G. Shaw, Ian Bruno, Stuart Chalk, Glenn Hefter, David Brynn Hibbert, Robin A. Hutchinson, M. Clara F. Magalhaes, Joseph Magee, Leah R. McEwen, John Rumble, Gregory T. Russell, Earle Waghorne, Thomas Walczyk, Timothy J. Wallington
Summary: The International Union of Pure and Applied Chemistry (IUPAC) has a strong commitment to supporting the compilation and evaluation of chemical data through various means. The establishment of the IUPAC Interdivisional Subcommittee on Critical Evaluation of Data aims to provide guidance in this area. This first report focuses on defining general principles and best practices for data evaluation in chemistry.
PURE AND APPLIED CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Francesca R. Pennecchi, Ilya Kuselman, D. Brynn Hibbert
Summary: This study adapts a Bayesian multivariate approach to evaluate the risks of false decisions on conformity of chemical composition under measurement uncertainty, taking into account a mass balance constraint. By considering correlations, a technique for appropriate risk evaluation is discussed, and Monte Carlo method is applied for calculations.
PURE AND APPLIED CHEMISTRY
(2023)
