Standardised Molecular Data

On the other hand, the data in the base file may be converted into an SMD file (Standardised Molecular Data) which is used by the companies of the CASP pool in Europe for interchanging substance and reaction data. Interfaces to commercially available reaction retrieval systems, using the SMD data structure, exist or are being developed. In this way, in-house versions of the database to be used with REACCS, ORAC, SYNLIB, etc., will be made available. 

The increased speed of structure determination necessary for the structural genomics projects makes an independent validation of the structures (by comparison to expected properties) particularly important. Structure validation helps to correct obvious errors (e.g. in the covalent structure) and leads to a more standardised representation of structural data, e.g. by agreeing on a common atom name nomenclature. The knowledge of the structure quality is a prerequisite for further use of the structure, e.g. in molecular modelling or drug design. 

Although certain adsorption techniques have been in use for over fifty years for determining the surface area of powders and porous materials, the interpretation of the adsorption data is still under discussion. Most procedures depend on the evaluation of the monolayer capacity, (i.e. the amount of gas or solute required to cover the surface with a complete single layer of adsorbed molecules). To obtain the surface area. A, from n it is necessary to adopt a standardised value for the effective molecular area, a, of the ad.sorbate in the completed monolayer. Many attempts have been made to check the validity of this approach and to establish the conditions under which a particular adsorption method may be used with confidence. Unfortunately, it is often difficult to find a truly independent method which is capable of providing... 

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