AIMC Topic: Spectrophotometry, Infrared

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Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning─

The journal of physical chemistry. B Mar 14, 2022
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas and in the condensed phase. This Perspective delineates the present status of the field from the efforts of othe...
Computer Simulation Molecular Conformation Spectrophotometry, Infrared Machine Learning Software
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Rapid Quantitative Analysis of IR Absorption Spectra for Trace Gas Detection by Artificial Neural Networks Trained with Synthetic Data.

Sensors (Basel, Switzerland) Jan 23, 2022
Infrared absorption spectroscopy is a widely used tool to quantify and monitor compositions of gases. The concentration information is often retrieved by fitting absorption profiles to the acquired spectra, utilizing spectroscopic databases. In compl...
Gases Spectrophotometry, Infrared Algorithms Least-Squares Analysis Neural Networks, Computer
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Machine Learning Methods of Regression for Plasmonic Nanoantenna Glucose Sensing.

Sensors (Basel, Switzerland) Dec 21, 2021
The measurement and quantification of glucose concentrations is a field of major interest, whether motivated by potential clinical applications or as a prime example of biosensing in basic research. In recent years, optical sensing methods have emerg...
Algorithms Glucose Machine Learning Spectrophotometry, Infrared Fructose
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Feature selection of infrared spectra analysis with convolutional neural network.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Sep 4, 2021
Data-driven deep learning analysis, especially for convolution neural network (CNN), has been developed and successfully applied in many domains. CNN is regarded as a black box, and the main drawback is the lack of interpretation. In this study, an i...
Neural Networks, Computer Spectrophotometry, Infrared Least-Squares Analysis Monte Carlo Method
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Determining soil particle-size distribution from infrared spectra using machine learning predictions: Methodology and modeling.

PloS one Jul 20, 2021
Accuracy of infrared (IR) models to measure soil particle-size distribution (PSD) depends on soil preparation, methodology (sedimentation, laser), settling times and relevant soil features. Compositional soil data may require log ratio (ilr) transfor...
Carbon Particle Size Spectrophotometry, Infrared Spectroscopy, Near-Infrared Machine Learning Models, Theoretical Soil
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Infrared Metasurface Augmented by Deep Learning for Monitoring Dynamics between All Major Classes of Biomolecules.

Advanced materials (Deerfield Beach, Fla.) Feb 22, 2021
Insights into the fascinating molecular world of biological processes are crucial for understanding diseases, developing diagnostics, and effective therapeutics. These processes are complex as they involve interactions between four major classes of b...
Nucleotides Liposomes Proteins Sucrose Lab-On-A-Chip Devices Spectrophotometry, Infrared Nucleic Acids Infrared Rays Deep Learning
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Predicting pregnancy status from mid-infrared spectroscopy in dairy cow milk using deep learning.

Journal of dairy science Jan 21, 2021
Accurately identifying pregnancy status is imperative for a profitable dairy enterprise. Mid-infrared (MIR) spectroscopy is routinely used to determine fat and protein concentrations in milk samples. Mid-infrared spectra have successfully been used t...
Fatty Acids Milk Spectrophotometry, Infrared Cattle Lactation Animals Deep Learning Pregnancy Female
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A Machine Learning Protocol for Predicting Protein Infrared Spectra.

Journal of the American Chemical Society Oct 30, 2020
Infrared (IR) absorption provides important chemical fingerprints of biomolecules. Protein secondary structure determination from IR spectra is tedious since its theoretical interpretation requires repeated expensive quantum-mechanical calculations i...
Machine Learning Ubiquitin Temperature Spectrophotometry, Infrared Peptides Protein Structure, Secondary Amides Proteins Protein Folding Quantum Theory
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A comparison of 4 different machine learning algorithms to predict lactoferrin content in bovine milk from mid-infrared spectra.

Journal of dairy science Oct 23, 2020
Lactoferrin (LF) is a glycoprotein naturally present in milk. Its content varies throughout lactation, but also with mastitis; therefore it is a potential additional indicator of udder health beyond somatic cell count. Condequently, there is an inter...
Lactoferrin Lactation Cattle Least-Squares Analysis Spectrophotometry, Infrared Machine Learning Milk Algorithms Calibration Female Animals
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Deep convolutional neural network recovers pure absorbance spectra from highly scatter-distorted spectra of cells.

Journal of biophotonics Sep 28, 2020
Infrared spectroscopy of cells and tissues is prone to Mie scattering distortions, which grossly obscure the relevant chemical signals. The state-of-the-art Mie extinction extended multiplicative signal correction (ME-EMSC) algorithm is a powerful to...
Light Neural Networks, Computer Spectrophotometry, Infrared Algorithms
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