[A further study on the correlation between molar response value and molecular connectivity indices]

Area of Science:

• Quantitative Structure-Property Relationships (QSPR)
• Chromatographic analysis
• Molecular descriptors

Context:

• Molar response values are critical parameters in chromatography for quantitative analysis.
• Molecular connectivity indices (MCIs) are widely used topological descriptors to predict chemical properties.
• Understanding the relationship between MCIs and molar responses aids in method development and validation.

Purpose:

• To investigate the correlation between molar response values (SM) and molecular connectivity indices (MCIs) for different classes of organic compounds.
• To develop multivariate linear regression models for predicting molar response values based on MCIs.
• To assess the predictive power of MCIs for TCD and FID detectors.

Summary:

• Strong correlations (r > 0.98) were observed between molar response values and MCIs for alkanes, benzene series, and alkanols on TCD and FID, and for ketones on TCD.
• Multivariate linear regression models were established, utilizing first, second, and third-order MCIs (1X, 2X, 3X) and their oxygen-revised variants (1Xv, 2Xv).
• The models show high predictive accuracy, with residual standard deviations (S) indicating good fits for the experimental data.

Impact:

• Provides a valuable tool for predicting molar response values without experimental determination, saving time and resources.
• Enhances the understanding of structure-property relationships in chromatography.
• Facilitates more accurate quantitative analysis of organic compounds using TCD and FID.