AIMC Topic: Models, Chemical

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Prediction of HPLC retention times of tebipenem pivoxyl and its degradation products in solid state by applying adaptive artificial neural network with recursive features elimination.

Talanta Feb 4, 2015
A sensitive and fast HPLC method using ultraviolet diode-array detector (DAD)/electrospray ionization tandem mass spectrometry (Q-TOF-MS/MS) was developed for the determination of tebipenem pivoxyl and in the presence of degradation products formed d...
Carbapenems Electrical Equipment and Supplies Models, Chemical Chromatography, High Pressure Liquid Tandem Mass Spectrometry Neural Networks, Computer Time Factors
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GTM-Based QSAR Models and Their Applicability Domains.

Molecular informatics Feb 3, 2015
In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently applied to QSAR modelling using probability distribution functions (PDF) computed in the l...
Models, Chemical Humans Calcium Machine Learning Databases, Chemical Gadolinium Thrombin Lutetium
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Expert system for predicting reaction conditions: the Michael reaction case.

Journal of chemical information and modeling Feb 3, 2015
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few among the reported synthetic protocols may be successful. For example, Michael β-addition reactions may ...
Bayes Theorem Catalysis Models, Chemical Support Vector Machine Predictive Value of Tests Indicators and Reagents Chemistry, Organic Expert Systems Quantitative Structure-Activity Relationship Informatics Machine Learning Algorithms Databases, Factual Reproducibility of Results
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Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.

Journal of chemical information and modeling Jan 13, 2015
Fingerprint methods applied to molecules have proven to be useful for similarity determination and as inputs to machine-learning models. Here, we present the development of a new fingerprint for chemical reactions and validate its usefulness in build...
Cluster Analysis Organic Chemistry Phenomena Artificial Intelligence Models, Chemical Patents as Topic Reproducibility of Results Databases, Chemical
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Comment on "Performance of ANFIS versus MLP-NN dissolved oxygen prediction models in water quality monitoring A. Najah & A. El-Shafie & O. A. Karim & Amr H. El-Shafie. Environ Sci Pollut Res (2014) 21:1658-1670".

Environmental science and pollution research international Nov 14, 2014
Oxygen Models, Chemical Water Pollution, Chemical Neural Networks, Computer Environmental Monitoring Water Pollutants, Chemical
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Comparison of response surface methodology and artificial neural network approach towards efficient ultrasound-assisted biodiesel production from muskmelon oil.

Ultrasonics sonochemistry Oct 23, 2014
The present study is to evaluate and compare the prediction and simulating efficiencies of response surface methodology (RSM) and artificial neural network (ANN) based models on fatty acid methyl esters (FAME) yield achieved from muskmelon oil (MMO) ...
Esterification Cucumis Sulfuric Acids Esters Neural Networks, Computer Ultrasonics Plant Oils Biofuels Models, Chemical Fatty Acids
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Discrimination of acidic and alkaline enzyme using Chou's pseudo amino acid composition in conjunction with probabilistic neural network model.

Journal of theoretical biology Oct 22, 2014
Enzyme catalysis is one of the most essential and striking processes among of all the complex processes that have evolved in living organisms. Enzymes are biological catalysts, which play a significant role in industrial applications as well as in me...
Sequence Analysis, Protein Neural Networks, Computer Algorithms Protein Folding Databases, Protein Enzymes Models, Chemical
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A hybrid artificial neural network and particle swarm optimization for prediction of removal of hazardous dye brilliant green from aqueous solution using zinc sulfide nanoparticle loaded on activated carbon.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Sep 22, 2014
In the present study, zinc sulfide nanoparticle loaded on activated carbon (ZnS-NP-AC) simply was synthesized in the presence of ultrasound and characterized using different techniques such as SEM and BET analysis. Then, this material was used for br...
Neural Networks, Computer Models, Chemical Sulfides Nanoparticles Zinc Compounds Charcoal Water Purification Quaternary Ammonium Compounds
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Development of early-warning protocol for predicting chlorophyll-a concentration using machine learning models in freshwater and estuarine reservoirs, Korea.

The Science of the total environment Sep 19, 2014
Chlorophyll-a (Chl-a) is a direct indicator used to evaluate the ecological state of a waterbody, such as algal blooms that degrade the water quality in lakes, reservoirs and estuaries. In this study, artificial neural network (ANN) and support vecto...
Neural Networks, Computer Water Pollution, Chemical Fresh Water Republic of Korea Artificial Intelligence Chlorophyll A Environmental Monitoring Models, Chemical Estuaries Water Pollutants, Chemical Chlorophyll
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Comparison of novel granulated pellet-containing tablets and traditional pellet-containing tablets by artificial neural networks.

Pharmaceutical development and technology Apr 24, 2014
Novel granulated pellets technique was adopted to prepare granulated pellet-containing tablets (GPCT). GPCT and traditional pellet-containing tablets (PCT) were prepared according to 29 formulations devised by the Design Expert 7.0, with doxycycline ...
Particle Size Models, Chemical Tablets Solubility Drug Compounding Excipients Neural Networks, Computer Anti-Bacterial Agents Polymethacrylic Acids Hardness Doxycycline
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