Chemometric modeling of odor threshold property of diverse aroma components of wine

Probir Kumar Ojha; Kunal Roy

doi:10.1039/c7ra12295k

Chemometric modeling of odor threshold property of diverse aroma components of wine

RSC Advances ◽

10.1039/c7ra12295k ◽

2018 ◽

Vol 8 (9) ◽

pp. 4750-4760 ◽

Cited By ~ 5

Author(s):

Probir Kumar Ojha ◽

Kunal Roy

Keyword(s):

Three Dimensional ◽

Two Dimensional ◽

Odor Threshold ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Different Types ◽

Aroma Components

We have modelled here odor threshold properties (OTP) of various aroma components present in different types of wine using quantitative structure–property relationship (QSPR) studies employing both two-dimensional and three-dimensional descriptors.

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Quantitative structure-property relationship studies of the odor threshold of odor active compounds

Chemical Senses ◽

10.1093/chemse/16.5.447 ◽

1991 ◽

Vol 16 (5) ◽

pp. 447-465 ◽

Cited By ~ 18

Author(s):

Paul A. Edwards ◽

Lawrence S. Anker ◽

Peter C. Jurs

Keyword(s):

Odor Threshold ◽

Quantitative Structure ◽

Structure Property ◽

Active Compounds ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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Three-Dimensional Quantitative Structure—Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalphies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities.

ChemInform ◽

10.1002/chin.200316228 ◽

2003 ◽

Vol 34 (16) ◽

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Aqueous Solubilities ◽

Enthalpies Of Sublimation

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Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci010093j ◽

2002 ◽

Vol 42 (2) ◽

pp. 299-304 ◽

Cited By ~ 13

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Enthalpy Of Vaporization ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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A generalized formalism of three-dimensional quantitative structure-property relationship analysis for flexible molecules using tensor representation

Journal of Medicinal Chemistry ◽

10.1021/jm00048a013 ◽

1994 ◽

Vol 37 (22) ◽

pp. 3768-3774 ◽

Cited By ~ 12

Author(s):

A. J. Hopfinger ◽

Benjamin J. Burke ◽

William J. Dunn

Keyword(s):

Three Dimensional ◽

Quantitative Structure ◽

Structure Property ◽

Tensor Representation ◽

Quantitative Structure Property Relationship ◽

Flexible Molecules ◽

Relationship Analysis ◽

Property Relationship ◽

Structure Property Relationship

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Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0200164 ◽

2002 ◽

Vol 43 (1) ◽

pp. 55-62 ◽

Cited By ~ 19

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Aqueous Solubilities ◽

Enthalpies Of Sublimation

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ChemInform Abstract: Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization.

ChemInform ◽

10.1002/chin.200222238 ◽

2010 ◽

Vol 33 (22) ◽

pp. no-no

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Enthalpy Of Vaporization ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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ChemInform Abstract: Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation.

ChemInform ◽

10.1002/chin.200221213 ◽

2010 ◽

Vol 33 (21) ◽

pp. no-no

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Enthalpy Of Sublimation ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci010081y ◽

2002 ◽

Vol 42 (1) ◽

pp. 109-116 ◽

Cited By ~ 27

Author(s):

Swati Puri ◽

James S. Chickos ◽

William J. Welsh

Keyword(s):

Thermodynamic Properties ◽

Polychlorinated Biphenyls ◽

Three Dimensional ◽

Enthalpy Of Sublimation ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207321666180927102836 ◽

2018 ◽

Vol 21 (7) ◽

pp. 533-542 ◽

Cited By ~ 2

Author(s):

Neda Ahmadinejad ◽

Fatemeh Shafiei ◽

Tahereh Momeni Isfahani

Keyword(s):

Thermodynamic Properties ◽

Predictive Ability ◽

Total Sample ◽

Basis Sets ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Chemical Structures ◽

Property Relationship ◽

Structure Property Relationship

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.

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