AIMC Topic: Solvents
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Enhancement of multianalyte mass spectrometry detection through response surface optimization by least squares and artificial neural network modelling.
Journal of chromatography. A
Oct 10, 2019
In this work, the use of design of experiments and posterior data modelling by artificial neural network (ANN) and least squares (LS) is presented as a suitable analytical tool for the performance optimization of a tandem mass spectrometric detector ...
Artificial Neural Network Approach for Modelling of Mercury Ions Removal from Water Using Functionalized CNTs with Deep Eutectic Solvent.
International journal of molecular sciences
Aug 28, 2019
Multi-walled carbon nanotubes (CNTs) functionalized with a deep eutectic solvent (DES) were utilized to remove mercury ions from water. An artificial neural network (ANN) technique was used for modelling the functionalized CNTs adsorption capacity. T...
Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst.
Journal of chemical information and modeling
Aug 19, 2019
Reaction databases provide a great deal of useful information to assist planning of experiments but do not provide any interpretation or chemical concepts to accompany this information. In this work, reactions are labeled with experimental conditions...
PaleAle 5.0: prediction of protein relative solvent accessibility by deep learning.
Amino acids
Aug 6, 2019
Predicting the three-dimensional structure of proteins is a long-standing challenge of computational biology, as the structure (or lack of a rigid structure) is well known to determine a protein's function. Predicting relative solvent accessibility (...
Determining gradient conditions for peptide purification in RPLC with machine-learning-based retention time predictions.
Journal of chromatography. A
Mar 29, 2019
A strategy for determining a suitable solvent gradient in silico in preparative peptide separations is presented. The strategy utilizes a machine-learning-based method, called ELUDE, for peptide retention time predictions based on the amino acid sequ...
Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning.
Journal of chemical information and modeling
Mar 18, 2019
A featurization algorithm based on functional class fingerprints has been implemented within the DeepChem machine learning framework. It is based on descriptors more appropriate for solvation, taking into account intermolecular properties, and has be...
Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.
The journal of physical chemistry. B
Jan 15, 2019
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simul...
Development and validation of a sensitive method for alkyl sulfonate genotoxic impurities determination in drug substances using gas chromatography coupled to triple quadrupole mass spectrometry.
Journal of pharmaceutical and biomedical analysis
Dec 30, 2018
Alkyl sulfonate esters have been widely concerned as genotoxic impurities (GTIs). A gas chromatography triple-quadrupole mass spectrometry (GC-MS/MS) method has been developed for trace determination of 9 commonly encountered sulfonate esters in drug...
Efficient extraction of flavonoids from Flos Sophorae Immaturus by tailored and sustainable deep eutectic solvent as green extraction media.
Journal of pharmaceutical and biomedical analysis
Dec 20, 2018
In the face of the many shortcomings of conventional organic solvents in the age of green chemistry, deep eutectic solvents (DESs) appear under the spotlight of natural product extraction because of its outstanding advantages. In this study, the extr...
Optimization and modelling of enzymatic polymerization of ε-caprolactone to polycaprolactone using Candida Antartica Lipase B with response surface methodology and artificial neural network.
Enzyme and microbial technology
Dec 5, 2018
Recently enzymatic catalysts have replaced organic and organometallic catalysts in the synthesis of bio-resorbable polymers. Enzymatic polymerization is considered as an alternative to conventional polymerization as they are less toxic, environmental...
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