QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP MODELING FOR PREDICTION OF RETENTION INDEX FOR A SET OF ESSENTIAL OILS AND ORGANIC SUBSTANCES OF PLANT AND ANIMAL ORIGIN

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GHASEMI JAHANBAKHSH; PIRAVI VANAK Z.; KHAVARIAN F.A.D.

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Journal: JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY) Year:2008 | Volume:18 | Issue:68 (CHEMISTRY ISSUE) Page(s): 87-102

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Title

QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP MODELING FOR PREDICTION OF RETENTION INDEX FOR A SET OF ESSENTIAL OILS AND ORGANIC SUBSTANCES OF PLANT AND ANIMAL ORIGIN

Author(s)

GHASEMI JAHANBAKHSH | PIRAVI VANAK Z. | KHAVARIAN F.A.D. | Issue Writer Certificate

Keywords

ESSENTIAL OILSQ3

GAS CHROMATOGRAPHYQ3

RETENTION INDEXQ3

QSPRQ3

PLSQ3

MLRQ3

Abstract

Molecular similarity and quantitative structure property relationship (QSPR) analyses have been used to develop compact, robust, and definitive models for ESSENTIAL OILS compounds. The QSPR models have been sought to provide an interpretation and characterization of RETENTION INDEX of ESSENTIAL OILS. A training set of 66 structurally diverse compounds were selected to be representative of a parent set of 86 compounds and range in measured RETENTION INDEX. In order to evaluate the models, we chose another set with 20 molecules as a prediction set. Descriptors derived from semiempirical (AM1) molecular orbital calculations have been used to construct a QSPR for the RETENTION INDEX, RI, of a series of ESSENTIAL OILS. Root mean square error of prediction (RMSEP), average relative error (REP %) and R2 of prediction set for were about 0.011, 0.372 and 0.976, respectively.

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APA: Copy

GHASEMI, JAHANBAKHSH, PIRAVI VANAK, Z., & KHAVARIAN, F.A.D.. (2008). QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP MODELING FOR PREDICTION OF RETENTION INDEX FOR A SET OF ESSENTIAL OILS AND ORGANIC SUBSTANCES OF PLANT AND ANIMAL ORIGIN. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), 18(68 (CHEMISTRY ISSUE)), 87-102. SID. https://sid.ir/paper/70338/en

Vancouver: Copy

GHASEMI JAHANBAKHSH, PIRAVI VANAK Z., KHAVARIAN F.A.D.. QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP MODELING FOR PREDICTION OF RETENTION INDEX FOR A SET OF ESSENTIAL OILS AND ORGANIC SUBSTANCES OF PLANT AND ANIMAL ORIGIN. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY)[Internet]. 2008;18(68 (CHEMISTRY ISSUE)):87-102. Available from: https://sid.ir/paper/70338/en

IEEE: Copy

JAHANBAKHSH GHASEMI, Z. PIRAVI VANAK, and F.A.D. KHAVARIAN, “QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP MODELING FOR PREDICTION OF RETENTION INDEX FOR A SET OF ESSENTIAL OILS AND ORGANIC SUBSTANCES OF PLANT AND ANIMAL ORIGIN,” JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), vol. 18, no. 68 (CHEMISTRY ISSUE), pp. 87–102, 2008, [Online]. Available: https://sid.ir/paper/70338/en

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