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13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the α Position Relative to the Double Bond in Acyclic Alkenes

https://doi.org/10.1021/ci9601574
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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ChemInform Abstract: C‐13 Shift: A Computer Program for the Prediction of 13C NMR Spectra Based on an Open Set of Additivity Rules.
inferredcites →https://doi.org/10.1007/978-1-4684-5368-3_8openalex-snapshot
Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation
inferredcites →https://doi.org/10.1007/bf00322707openalex-snapshot
Comparing the performance of neural networks to well-established methods of multivariate data analysis: the classification of mass spectral data
inferredcites →https://doi.org/10.1007/bf01192574openalex-snapshot
An application of neural networks in chemistry. Prediction of13C NMR chemical shifts
inferredcites →https://doi.org/10.1007/bf01245535openalex-snapshot
Neural network models for infrared spectrum interpretation
inferredcites →https://doi.org/10.1007/bf02098740openalex-snapshot
Indices for the evaluation of neural network performance as classifier: Application to structural elucidation in infrared spectroscopy
inferredcites →https://doi.org/10.1007/bf02551274openalex-snapshot
Approximation by superpositions of a sigmoidal function
inferredcites →https://doi.org/10.1016/0003-2670(92)85024-zopenalex-snapshot
Interpretation of infrared spectra by artificial neural networks
inferredcites →https://doi.org/10.1016/0003-2670(93)80227-copenalex-snapshot
Neural networks for interpretation of infrared spectra using extremely reduced spectral data
inferredcites →https://doi.org/10.1016/0003-2670(94)90041-8openalex-snapshot
Combinatorial problems in the treatment of fuzzy 13C NMR spectral information in the process of computer-aided structure elucidation: Estimation of the carbon atom hybridization and α-environment states
inferredcites →https://doi.org/10.1016/0166-1280(92)87132-jopenalex-snapshot
Application of neural networks with feedback connections in chemistry: prediction of 13C NMR chemical shifts in a series of monosubstituted benzenes
inferredcites →https://doi.org/10.1016/0169-7439(94)00022-0openalex-snapshot
Artificial neural network simulation of 13C NMR shifts for methyl substituted cyclohexanes
inferredcites →https://doi.org/10.1016/0169-7439(94)85018-6openalex-snapshot
Classification of mass spectra
inferredcites →https://doi.org/10.1016/0893-6080(89)90003-8openalex-snapshot
On the approximate realization of continuous mappings by neural networks
inferredcites →https://doi.org/10.1016/0893-6080(89)90020-8openalex-snapshot
Multilayer feedforward networks are universal approximators
inferredcites →https://doi.org/10.1016/0893-6080(90)90005-6openalex-snapshot
Universal approximation of an unknown mapping and its derivatives using multilayer feedforward networks
inferredcites →https://doi.org/10.1016/0893-6080(91)90074-fopenalex-snapshot
Arbitrary nonlinearity is sufficient to represent all functions by neural networks: A theorem
inferredcites →https://doi.org/10.1016/0898-5529(90)90053-bopenalex-snapshot
MSnet: A Neural Network which Classifies Mass Spectra
inferredcites →https://doi.org/10.1016/0925-2312(91)90033-8openalex-snapshot
System identification of a biochemical process using feed-forward neural networks
inferredcites →https://doi.org/10.1016/b978-0-444-89778-7.50022-0openalex-snapshot
Neural network system for the identification of infrared spectra
inferredcites →https://doi.org/10.1016/s0003-2670(00)83481-9openalex-snapshot
Comprehensive parameter set for the prediction of the 13C-NMR chemical shifts of sp3-hybridized carbon atoms in organic compounds
inferredcites →https://doi.org/10.1016/s0003-2670(00)84659-0openalex-snapshot
Parameter set for the prediction of the 13C-NMR chemical shifts of sp2- and sp-hybridized carbon atoms in organic compounds
inferredcites →https://doi.org/10.1016/s0003-2670(00)85105-3openalex-snapshot
A computer program for the prediction of 13-C-NMR chemical shifts of organic compounds
inferredcites →https://doi.org/10.1016/s0022-2860(10)80034-1openalex-snapshot
Non-linear modelling of 13C NMR chemical shift data using artificial neural networks and partial least squares method
inferredcites →https://doi.org/10.1016/s0166-1280(09)80062-6openalex-snapshot
Non-linear modelling of 13C NMR chemical shift data using artificial neural networks and partial least squares method
inferredcites →https://doi.org/10.1021/ac00034a015openalex-snapshot
Prediction of carbon-13 nuclear magnetic resonance chemical shifts by artificial neural networks
inferredcites →https://doi.org/10.1021/ac00034a016openalex-snapshot
Reduction of polyatomic ion interferences in inductively coupled plasma mass spectrometry by cryogenic desolvation
inferredcites →https://doi.org/10.1021/ci00008a005openalex-snapshot
C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules
inferredcites →https://doi.org/10.1021/ci00010a021openalex-snapshot
Automatic interpretation of infrared spectra: recognition of aromatic substitution patterns using neural networks
inferredcites →https://doi.org/10.1021/ci00010a023openalex-snapshot
Application of recurrent neural networks in chemistry. Prediction and classification of carbon-13 NMR chemical shifts in a series of monosubstituted benzenes
inferredcites →https://doi.org/10.1021/ci00012a004openalex-snapshot
Neural network approach to structural feature recognition from infrared spectra
inferredcites →https://doi.org/10.1021/ci00012a012openalex-snapshot
Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures
inferredcites →https://doi.org/10.1021/ci00013a007openalex-snapshot
Neural networks and carbon-13 NMR shift prediction
inferredcites →https://doi.org/10.1021/ci00017a022openalex-snapshot
Employment of fuzzy information derived from spectroscopic data toward reducing the redundancy in the process of structure generation
inferredcites →https://doi.org/10.1021/ci950055yopenalex-snapshot
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks
inferredcites →https://doi.org/10.1021/ci950094+openalex-snapshot
The Neural Network as a Tool for Multispectral Interpretation
inferredcites →https://doi.org/10.1021/ci9501002openalex-snapshot
Joint Neural Network Interpretation of Infrared and Mass Spectra
inferredcites →https://doi.org/10.1021/ci950102mopenalex-snapshot
Optimization of Functional Group Prediction from Infrared Spectra Using Neural Networks
inferredcites →https://doi.org/10.1021/ci9501296openalex-snapshot
Identification of Structural Features from Mass Spectrometry Using a Neural Network Approach: Application to Trimethylsilyl Derivatives Used for Medical Diagnosis
inferredcites →https://doi.org/10.1021/ci950131xopenalex-snapshot
13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks
inferredcites →https://doi.org/10.1021/ci950262yopenalex-snapshot
Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides
inferredcites →https://doi.org/10.1038/323533a0openalex-snapshot
Learning representations by back-propagating errors
inferredcites →https://doi.org/10.1038/323536a0openalex-snapshot
Bilateral amblyopia after a short period of reverse occlusion in kittens
inferredcites →https://doi.org/10.1039/p29910001755openalex-snapshot
Identifying functional groups in IR spectra using an artificial neural network
inferredcites →https://doi.org/10.1139/v95-176openalex-snapshot
Application pratique des réseaux neuro mimétiques aux données spectroscopiques (infrarouge et masse) en vue de l'élucidation structurale
inferredcites →https://doi.org/10.1366/0003702924124619openalex-snapshot
Neural Network System for the Identification of Infrared Spectra
inferredcites →https://doi.org/10.5555/70405.70408openalex-snapshot
Multilayer feedforward networks are universal approximators

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9780470027318.a6102openalex-snapshot
Carbon‐13 Nuclear Magnetic Resonance Spectroscopy
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Artificial Neural Networks and Their use in Chemistry
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Structure–Spectrum Correlations and Computer‐Assisted Structure Elucidation
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New Neural Networks for Structure—Property Models
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Drug Design with Artificial Neural Networks
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Drug Design with Artificial Neural Networks
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Automatic identification of terpenoid skeletons by feed-forward neural networks
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Clavaminols A–F, novel cytotoxic 2-amino-3-alkanols from the ascidian Clavelina phlegraea
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Prediction of carbon-13 NMR chemical shift of alkanes with rooted path vector
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Genetic algorithm as a variable selection procedure for the simulation of 13C nuclear magnetic resonance spectra of flavonoid derivatives using multiple linear regression
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Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method
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Accelerated dereplication of crude extracts using HPLC–PDA–MS–SPE–NMR: Quinolinone alkaloids of Haplophyllum acutifolium
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Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
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Prediction of 31P nuclear magnetic resonance chemical shifts for phosphines
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Clavaminols G–N, six new marine sphingoids from the Mediterranean ascidian Clavelina phlegraea
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The neural network MolNet prediction of alkane enthalpies
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The use of rule knowledgebase in predicting molecular fragments from 13C NMR spectra — pros and cons
inferred← citeshttps://doi.org/10.1016/s0097-8485(97)00019-3openalex-snapshot
13C NMR chemical shift sum prediction for alkanes using neural networks
inferred← citeshttps://doi.org/10.1016/s0097-8485(98)00008-4openalex-snapshot
Neural modeling of torsional potential hypersurfaces in non-rigid molecules
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Structure validation in computer-supported structure elucidation: 13C NMR shift predictions for steroids
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Fast Determination of 13 C NMR Chemical Shifts Using Artificial Neural Networks
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Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure−Property Model
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A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation
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A General13C NMR Spectrum Predictor Using Data Mining Techniques
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Estimation and prediction of 13C NMR chemical shifts of carbon atoms in both alcohols and thiols
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Self-Organizing Maps as a New Tool for Classification of Plants at Lower Hierarchical Levels
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Aplisulfamines, New Sulfoxide-Containing Metabolites from an Aplidium Tunicate: Absolute Stereochemistry at Chiral Sulfur and Carbon Atoms Assigned Through an Original Combination of Spectroscopic and Computational Methods
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