Inferring Extended Virtual Knowledge from an EPIOS Conversion Graph of Overlapping Substructures

Abstract

In the EPIOS system, the elucidation strategy is guided by the progressive intersection of ordered substructures. Pairs combining substructural and spectral information are extracted from a suitable DARC-W-NMR databank. They constitute the basic units for the overlapping process and preserve it from a blind combinatorial matching used to build a molecule and/or its spectra. Enriched knowledge, needed by the system to define a larger solution space, is achieved by investigating the topological relations governing the substructural overlapping. A comparison of the experimental space and its virtual extension through these topological relations is presented.

HOUDINI: A New Approach to Computer-Based Structure Generation

“…7 ), a number of comprehensive structure elucidation programs also incorporate such structure as-sembly based structure generators. These include CHEMICS, 8 StrucEluc, 9 COCON, 10 EPIOS, 11 and SpecSolv. 12 The first three of these programs are exhaustive in the sense that their output excludes no plausible structure.…”

Large Virtual Enhancement of a 13C NMR Database. A Structural Crowning Extrapolation Method Enabling Spectral Data Transfer

“…For the 8587 ELCO b primitives, 740 753 overlap possibilities have been defined between these primitives, whereas <10% (61 449) are really observed in the 16 000 reference structures. 8 These 10% of observed overlaps correspond to 49 193 experimental ELCO c environments (i.e., appearing the reference structures). With the complete set of overlaps, virtuals and experimental, 295 674 848 different ELCO c environments can be constructed.…”

“…Their number expresses the contribution of potential overlaps established between the ELCO b . For the 8587 ELCO b primitives, 740 753 overlap possibilities have been defined between these primitives, whereas <10% (61 449) are really observed in the 16 000 reference structures . These 10% of observed overlaps correspond to 49 193 experimental ELCO c environments (i.e., appearing the reference structures).…”