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The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features…
In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still a lack of ML models that can accurately predict molecular…
IR or near-infrared (NIR) spectroscopy is a method used to identify a compound or to analyze the composition of a material. Calibration of NIR spectra refers to the use of the spectra as multivariate descriptors to predict concentrations of…
This paper presents a spectral attention-driven reinforcement learning based intelligent method for effective and efficient detection of important signals in a wideband spectrum. In the work presented in this paper, it is assumed that the…
The paper introduces a Fuzzy-based Attention (Fuzzy Attention Layer) mechanism, a novel computational approach to enhance the interpretability and efficacy of neural models in psychological research. The proposed Fuzzy Attention Layer…
Two-dimensional spectroscopic techniques combining terahertz (THz), infrared (IR), and visible pulses offer a wealth of information about coupling among vibrational modes in molecular liquids, thus providing a promising probe of their local…
IR microspectroscopy of single biological cells is challenged by strong light scattering, which produces baseline effects and peak distortions in the IR spectra and hinders the direct extraction of chemical information. Current methods for…
Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass…
In astrochemical exploration, infrared (IR) spectroscopy is vital for understanding the composition and structure of ice in various space environments. This article explores the impact of incident angles on IR spectroscopy, focusing on…
Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…
Machine learning and deep learning have gained popularity and achieved immense success in Drug discovery in recent decades. Historically, machine learning and deep learning models were trained on either structural data or chemical…
We report on a Surface-Plasmon-Resonance (SPR) technique based on Fourier -Transform - Infra - Red (FTIR) spectrometer. In contrast to the conventional surface plasmon technique, operating at a fixed wavelength and a variable angle of…
The formation and subsequent growth of structural defects in an irradiated material can strongly influence the material's performance in technological and industrial applications. Predicting how the growth of defects affects material…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
Motivation: Tumor classification using Imaging Mass Spectrometry (IMS) data has a high potential for future applications in pathology. Due to the complexity and size of the data, automated feature extraction and classification steps are…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this…
Molecular spectroscopy in the mid-infrared portion of the electromagnetic spectrum (3--25 um) has been a cornerstone interdisciplinary analytical technique widely adapted across the biological, chemical, and physical sciences. Applications…
Infrared (IR) spectroscopy is an indispensable tool for many practical applications including material analysis and sensing. Existing IR spectroscopy techniques face challenges related to the inferior performance and the high cost of…
The absorption and emission spectrum arising from the vibrational motion of a molecule is mostly in the infrared region. These fingerprint absorptions of polar bonds enable us to acquire bond-specific chemical information from specimens.…