| Autor: |
Peter Whittle, John W. Kennedy, John W. Essam, Manfred Gordon |
| Rok vydání: |
1977 |
| Předmět: |
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| Zdroj: |
J. Chem. Soc., Faraday Trans. 2. 73:1289-1307 |
| ISSN: |
0300-9238 |
| DOI: |
10.1039/f29777301289 |
| Popis: |
All additivity schemes can be expressed in terms of an LCGI (linear combination of graphtheoretical invariants) and they are exact in a mathematically almost trivial way. With the aid of the combinatorial method of Mobius inversion, the LCGI formulation tackles efficiently the confirmation (or rejection) of theories from experimental data by exact calculation. Optimisation methods are out of place for this purpose. However, optimisation over a truncated LCGI series does remain the most consistent approach to data reduction and prediction. These conclusions are illustrated by reference to standard molar enthalpy data for alkanes. Our example provides a paradigm for the collection and statistical analysis of molecular data. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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