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A comprehensive study of the ground vibrational state of the C-13 substituted methanol using high-resolution Synchrotron radiation spectra: Perturbation, forbidden, torsional fundamental overtone, excited overtones, and hot overtones transitions.
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Physics and Engineering, Albany State University, GA 31707. USA. Electronic address:
This work represents a comprehensive study of the ground vibrational state of C-13 substituted methanol using very high-resolution far-infrared (FIR) and infrared (IR) Synchrotron Radiation spectra recorded with a very high signal-to-noise (S/N) ratio in the entire region from 40to5000cm, at the Canadian Light sources. High resolution combined with a high S/N ratio allowed the recording to be done with an unprecedented resolution of about 0.0017cm.
View Article and Find Full Text PDFIntegrating hyperspectrograms with class modeling techniques for the construction of an effective expert system: Quality control of pharmaceutical tablets based on near-infrared hyperspectral imaging.
J Pharm Biomed Anal
January 2025
Institute of Chemistry, University of Silesia in Katowice, 9 Szkolna Street, Katowice 40-006, Poland; SPIN-Lab Centre for Microscopic Studies on Matter, University of Silesia in Katowice, 75 Pulku Piechoty Street 1, Chorzow 41-500, Poland. Electronic address:
Near-infrared hyperspectral imaging (NIR-HSI) integrated with expert systems can support the monitoring of active pharmaceutical ingredients (APIs) and provide effective quality control of tablet formulations. However, existing quality control methods usually test a limited number of variability sources affecting the final product. This study examines the potential of NIR-HSI (in the spectral range of 935.
View Article and Find Full Text PDFAI integration into wavelength-based SPR biosensing: Advancements in spectroscopic analysis and detection.
Anal Chim Acta
March 2025
Artificial Intelligence Research Center, Chang Gung University, Taoyuan, 333323, Taiwan; Department of Artificial Intelligence, College of Intelligent Computing, Chang Gung University, Taoyuan, 333323, Taiwan. Electronic address:
Background: In recent years, employing deep learning methods in the biosensing area has significantly reduced data analysis time and enhanced data interpretation and prediction accuracy. In some SPR fields, research teams have further enhanced detection capabilities using deep learning techniques. However, the application of deep learning to spectroscopic surface plasmon resonance (SPR) biosensors has not been reported.
View Article and Find Full Text PDFRaman spectra of pyromorphite, vanadinite and mimetite at high pressures and high temperatures.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Key Laboratory of High-temperature and High-pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081 Guizhou, China. Electronic address:
High-pressure and high-temperature Raman spectra of natural pyromorphite, vanadinite and mimetite were measured up to 11 GPa and 973 K, respectively. No phase transition was observed within the temperature and pressure ranges in this study. Raman modes for pyromorphite, vanadinite and mimetite vary with temperature or pressure linearly.
View Article and Find Full Text PDFTime-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
J Chem Phys
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
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