Article
Chemistry, Physical
Magdalene W. S. Chong, Andrew J. Parrott, David J. Ashworth, Ashleigh J. Fletcher, Alison Nordon
Summary: The study demonstrates the application of Raman spectroscopy in discriminating the phases of metal-organic frameworks (MOFs) by analyzing F4_MIL-140A(Ce) and F4_UiO-66(Ce), which are analogues prepared from the same metal and ligand sources. Each analogue shows unique Raman peaks, especially in the low-frequency region, indicating their structural variations. Non-invasive Raman monitoring of F4_MIL-140A(Ce) synthesis reveals the evolution of a specific MOF Raman peak that correlates well with the extent of crystallization determined by synchrotron diffraction method. Raman spectroscopy is a promising technique for rapid screening of MOFs and studying their formation mechanism with kinetic insight into the reaction medium.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Diego Quintero Balbas, Alice Dal Fovo, Letizia Montalbano, Raffaella Fontana, Jana Striova
Summary: Studying highly valuable and fragile Renaissance drawings requires a non-invasive contactless analytical approach. In this work, the authors analyzed an early drawing by Raffaello Sanzio using a combination of imaging and spectroscopic techniques. The results revealed the paper support, drawing media, and conservation history of the artwork, providing insights into the artist's technical approach.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Applied
Isabella Aigner, Manuel Zettl, Hartmuth Schroettner, Peter van der Wel, Johannes G. Khinast, Markus Krumme
Summary: Efforts have been made to implement continuous processing in the pharmaceutical production chain to optimize process efficacy and product quality. In challenging times, there is a need for fast adaptable processes to facilitate drug production on short notice.
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2022)
Article
Chemistry, Medicinal
Miguel Saggu, Barthelemy Demeule, Linda Jiang, Daniel Kammerer, Purnendu K. Nayak, Michelle Tai, Nina Xiao, Anthony Tomlinson
Summary: This study presents a case analysis of visible particles in biopharmaceutical formulations, specifically focusing on particles resulting from the degradation of the surfactant polysorbate 20. Through techniques such as mass spectrometry, Raman spectroscopy, and flow imaging microscopy, the identity and composition of the particles were determined to support risk assessments. The impact of saline and human plasma exposure on the fate of these particles upon dilution and/or administration was also evaluated to better understand their behavior in clinical settings.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2021)
Article
Thermodynamics
Chun Luo, Sha Mi, Naijun Zhou, Zhiqiang Liu, Wenjun Shi
Summary: This paper experimentally investigates the freezing stage of the mannitol solution, focusing on the effects of cooling rate and solute mass fraction. The results show that the morphology of the freezing front is more affected by the cooling rate than the solute mass fraction, and the ice crystal morphology also varies under different freezing conditions.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2023)
Article
Nanoscience & Nanotechnology
Julia Marzi, Ellena Fuhrmann, Eva Brauchle, Verena Singer, Jessica Pfannstiel, Isabelle Schmidt, Hanna Hartmann
Summary: Raman imaging was successfully implemented in this study for molecular-sensitive investigations on bioprinted objects, enabling non-invasive and non-destructive evaluation of embedded cells and discrimination between different cell types and their molecular phenotypes. It is a valuable tool for quality control of bioprinted objects.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Zongyu Wu, Binge Deng, Yutong Zhou, Haoqiang Xie, Yumin Zhang, Li Lin, Jian Ye
Summary: In this study, a non-invasive endoscopic technique called surface-enhanced transmission Raman spectroscopy (SETRS) was developed for the precise localization and perioperative surgery navigation of deep lesions. By using ultrabright surface-enhanced Raman spectroscopy (SERS) nanoparticles and a home-built photosafe transmission Raman spectroscopy setup, the authors achieved accurate localization of deep lymph nodes and successfully guided in vivo lymph node biopsy surgery in live rats. This study represents a significant advancement in the translation of TRS techniques for clinical applications and provides insights for the design and implementation of in vivo SERS applications.
Article
Oceanography
Rick A. Reynolds, Dariusz Stramski
Summary: The study examines variability in particle size distribution (PSD) using a dataset from the Pacific, Atlantic, and Arctic Oceans, finding significant changes in the contributions of different size classes between oceanic environments. Specific percentile diameters derived from cumulative distributions are strongly correlated with the contributions of different size classes and provide better estimation of their contributions.
JOURNAL OF GEOPHYSICAL RESEARCH-OCEANS
(2021)
Article
Chemistry, Analytical
Panagiota Papaspyridakou, Panagiota Giannoutsou, Malvina G. Orkoula
Summary: The measurement of ethanol and toxic alcohol strengths in beverages and spirits is crucial for health reasons and for identifying adulterated products. Chromatographic and spectroscopic techniques have been used, but their application is time-consuming or requires sample pretreatment. In this study, Raman spectroscopy was used for fast and non-destructive measurements. A through the container method was developed for a non-invasive analysis. The method was validated with calibration curves and used to study the concentrations of alcohol in various products.
Article
Crystallography
Silvia Perez-Diez, Cheyenne Bernier, Javier G. Inanez, Maite Maguregui
Summary: This study presents a non-invasive in situ methodology using portable elemental and molecular spectroscopic-based instrumentation to assist provenance studies of archaeological cinnabar pigments. Six cinnabar ores and a pigment from Pompeii were analyzed, and a comparative study of in-situ and laboratory results was conducted. Chemometric data treatment was performed, revealing the need for additional methodologies in the laboratory. However, this methodology was useful for classifying the ores based on mineralogical differences.
Article
Chemistry, Multidisciplinary
Catherine Saunders, James E. J. Foote, Jonathan P. Wojciechowski, Ana Cammack, Simon V. Pedersen, James J. Doutch, Hanna M. G. Barriga, Margaret N. Holme, Jelle Penders, Mohamed Chami, Adrian Najer, Molly M. Stevens
Summary: The intrinsic heterogeneity of many nanoformulations poses challenges in characterizing them at both the single particle and population levels. However, the development of advanced techniques, such as label-free single particle automated Raman trapping analysis (SPARTA), can provide valuable information in understanding and describing nanomedicine heterogeneity. This technique allows for simultaneous measurement of the nanocarrier and cargo, enabling the characterization of loading and release heterogeneity in nanomedicines.
Article
Chemistry, Analytical
Xue Chen, Xiaohui Li, Jinmei Xie, Hao Yang, Aichun Liu
Summary: This study reports a non-invasive method for discriminating multiple myeloma (MM) using label-free serum surface-enhanced Raman scattering (SERS) spectroscopy in combination with multivariate analysis. The results show that the relative concentrations of biomolecules in the serum of MM patients differ from those of healthy controls. By building a discrimination model using SVM, an accuracy of 78.4% was achieved for MM discrimination.
ANALYTICA CHIMICA ACTA
(2022)
Article
Environmental Sciences
Jaya Tripathi, Aditi Arya, Daniel Ciolkosz
Summary: Switchgrass, both raw and torrefied, showed increased sorption capacity for water and oil with decreasing particle size. Centrifugation can partially desorb liquid from the sorbent, and subsequent sorption cycles maintain high capacity.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2021)
Article
Engineering, Chemical
Nora Alina Ruprecht, Reinhard Kohlus
Summary: This study investigated the impact of particle size on protein denaturation during spray drying. The results showed that larger particle sizes and higher outlet air temperatures led to increased denaturation. The effect of particle size was similar to that of outlet air temperature.
Article
Engineering, Chemical
Yonggu Kim, Gjergj Dodbiba
Summary: Particle geometry is crucial for designing and optimizing physical separation, with parameters like particle size, aspect ratio, circularity, and cross-section area analyzed through methods like sieving or visual analysis. Simultaneously calculating multiple particle geometry parameters through image processing poses challenges, as demonstrated in the study comparing image processing and sieving results for waste electric appliances. The study also proposed a general conceptual flowsheet based on particle geometry to select the most suitable treatment method.
Article
Chemistry, Multidisciplinary
Keir N. Murphy, Mira Naftaly, Alison Nordon, Daniel Markl
Summary: This study investigates the fabrication of compacts using polytetrafluoroethylene (PTFE) and polyethylene (PE) and how the compaction conditions affect their terahertz transmission properties. It is found that PTFE is the preferred material for creating THz-TDS samples due to its low porosity and high tensile strength, while PE is unsuitable for accurately determining optical parameters.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Stephanie Yerdelen, Yihui Yang, Justin L. Quon, Charles D. Papageorgiou, Chris Mitchell, Ian Houson, Jan Sefcik, Joop H. ter Horst, Alastair J. Florence, Cameron J. Brown
Summary: This study performed a series of isothermal induction time studies and used machine learning techniques to analyze the correlations between vessel hydrodynamic features and nucleation kinetic parameters. The best performing models for nucleation rate were found to be a nonlinear random Forest model and a nonlinear gradient boosting model, while a nonlinear gradient boosting model outperformed other models for growth time. The ensemble of these models predicted the probability of nucleation solely from hydrodynamic features with an overall root mean square error of 0.16. This work demonstrates how machine learning approaches can provide insights into the scale-up of an unseeded crystallization process by analyzing limited datasets of induction times.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Thermodynamics
John McGinty, Helen Wheatcroft, Chris J. Price, Jan Sefcik
Summary: Organic salt crystallisation is crucial in the pharmaceutical industry, and a solution speciation model was developed in this study to predict pH and supersaturation during the process. With the model, it is possible to calculate the full speciation and pH of the solution using only the overall composition. This model enables deeper understanding of salt crystallisation and can be used to determine the maximum theoretical yield and mother liquor pH.
FLUID PHASE EQUILIBRIA
(2023)
Article
Chemistry, Physical
Samantha H. Rutherford, Gregory M. Greetham, Anthony W. Parker, Alison Nordon, Matthew J. Baker, Neil T. Hunt
Summary: The ability of 2D-IR spectroscopy to measure protein in physiological conditions and biofluids has prompted the development of a workflow for pre-processing data that simplifies spectral cross-comparisons. This workflow includes baseline correction, spectral normalization, and noise reduction techniques. Application of this workflow to previously published data and a new pilot study demonstrates improved quantification accuracy and detection limits.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Magdalene W. S. Chong, Thomas McGlone, Ching Yee Chai, Naomi E. B. Briggs, Cameron J. Brown, Francesca Perciballi, Jaclyn Dunn, Andrew J. Parrott, Paul Dallin, John Andrews, Alison Nordon, Alastair J. Florence
Summary: Changes in temperature can affect spectroscopic-based in situ monitoring methods. Loading space standardization (LSS) temperature correction can improve model performance and prediction accuracy.
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2022)
Article
Chemistry, Applied
Sara Ottoboni, Cameron J. Brown, Bhavik Mehta, Guillermo Jimeno, Niall A. Mitchell, Jan Sefcik, Chris J. Price
Summary: To enable end-to-end pharmaceutical manufacturing using digital design, a model has been developed to transfer material property information between operations in order to predict product attributes in integrated purification processes. By combining filtration and washing operations, the model can predict isolation performance without extensive experimental work. This modeling approach aims to facilitate the selection of appropriate models for different isolation scenarios, without the need for overly complex models.
ORGANIC PROCESS RESEARCH & DEVELOPMENT
(2022)
Article
Crystallography
Magdalene W. S. Chong, Sara Ottoboni, Alan R. G. Martin, Deborah Bowering, Chris J. Price, Alison Nordon, Iain D. H. Oswald, Martin R. Ward
Summary: The copper-mefenamate complex adopts a paddlewheel motif and is compared to structural analogues crystallized with dimethylformamide and dimethyl sulfoxide.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Andrew Cashmore, Russell Miller, Hikaru Jolliffe, Cameron J. Brown, Mei Lee, Mark D. Haw, Jan Sefcik
Summary: This article presents an experimental workflow for the rapid assessment of primary and secondary nucleation and crystal growth kinetics under supersaturation conditions. By conducting experiments, researchers can quantify and analyze the effects of supersaturation on the nucleation and growth kinetics of α-glycine in aqueous solutions at isothermal conditions. This approach provides a means to estimate the absolute values of nucleation and growth rates and gain insights into crystallization behavior, which can be used to optimize batch or continuous crystallization processes.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Engineering, Chemical
Stephanie J. Urwin, Magdalene W. S. Chong, Wei Li, John McGinty, Bhavik Mehta, Sara Ottoboni, Momina Pathan, Elke Prasad, Murray Robertson, Mark McGowan, Mais al-Attili, Ekaterina Gramadnikova, Mariam Siddique, Ian Houson, Helen Feilden, Brahim Benyahia, Cameron J. Brown, Gavin W. Halbert, Blair Johnston, Alison Nordon, Chris J. Price, Chris D. Reilly, Jan Sefcik, Alastair J. Florence
Summary: A digital-first approach is proposed for the production of high-quality particles of an active pharmaceutical ingredient, reducing material requirements and experimental burden. Predictive modelling is used to produce two particle sizes via crystallisation, with solubility prediction aiding solvent selection. The study demonstrates the challenges associated with a digital-first approach and discusses the limitations in current first-principles models.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Nuclear Science & Technology
Catriona McFarlan, Alison Nordon, Mark Sarsfield, Robin Taylor, Hongyan Chen
Summary: This study compared Raman and mid-infrared (MIR) spectroscopy as alternatives to titration for quantifying nitric acid concentration in the PUREX process. The MIR spectra required less pre-processing and provided more accurate predictions of nitric acid concentration in the aqueous phase, while Raman spectroscopy yielded better predictions in the organic phase.
PROGRESS IN NUCLEAR ENERGY
(2023)
Article
Engineering, Electrical & Electronic
Keir N. Murphy, Daniel Markl, Alison Nordon, Mira Naftaly
Summary: This article investigates spurious loss features observed in mixed-powder compressed pellets measured using terahertz time-domain spectroscopy. The study identifies loss features in two types of pellets: polytetrafluoroethylene (PTFE)-glass microspheres and PTFE-lactose. It is found that these features are dependent on the grain size and concentration of the pellets. An explanation is proposed based on the varying optical thickness of the sample material.
IEEE TRANSACTIONS ON TERAHERTZ SCIENCE AND TECHNOLOGY
(2023)
Article
Crystallography
James M. Flannigan, Daniel Maciver, Hikaru Jolliffe, Mark D. Haw, Jan Sefcik
Summary: Despite the widespread occurrence of sodium chloride crystallization, there have been few detailed studies on its kinetics. This study examines the nucleation kinetics of sodium chloride crystallization using advanced technology and demonstrates the significant effect of crystallization conditions. The study also evaluates the workflow and models used for data interpretation, comparing them with other crystal systems.
Article
Chemistry, Physical
Magdalene W. S. Chong, Andrew J. Parrott, David J. Ashworth, Ashleigh J. Fletcher, Alison Nordon
Summary: The study demonstrates the application of Raman spectroscopy in discriminating the phases of metal-organic frameworks (MOFs) by analyzing F4_MIL-140A(Ce) and F4_UiO-66(Ce), which are analogues prepared from the same metal and ligand sources. Each analogue shows unique Raman peaks, especially in the low-frequency region, indicating their structural variations. Non-invasive Raman monitoring of F4_MIL-140A(Ce) synthesis reveals the evolution of a specific MOF Raman peak that correlates well with the extent of crystallization determined by synchrotron diffraction method. Raman spectroscopy is a promising technique for rapid screening of MOFs and studying their formation mechanism with kinetic insight into the reaction medium.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
Samantha H. Rutherford, Christopher D. M. Hutchison, Gregory M. Greetham, Anthony W. Parker, Alison Nordon, Matthew J. Baker, Neil T. Hunt
Summary: The study demonstrates that ultrafast 2D-IR spectroscopy can directly measure protein-drug binding in blood serum samples, enabling the detection and differentiation of drug-containing samples and providing structural insight and quantitative information on protein-drug binding.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Andrew J. Parrott, Allyson C. McIntyre, Megan Holden, Gary Colquhoun, Zeng-Ping Chen, David Littlejohn, Alison Nordon
Summary: This study compares the applications of direct standardisation (DS), piecewise direct standardisation (PDS), and spectral space transformation (SST) in the analysis of ternary mixtures using mid-infrared (MIR) spectrometry. The results show that SST method has advantages over DS and PDS methods and only requires the selection of one parameter.
ANALYTICAL METHODS
(2022)