Unified Database

One of the driving forces for the formation of CALPHAD was the concept of providing a unified database for use by the various calculation programmes... 

A major constraint on conducting a credible aggregate study to estimate com yields without herbicide use is the lack of a unified database concerning the efficacy of most nonchemical control methods. While it is relatively straightforward to compare the efficacy of individual chemical active ingredients in controlling individual weed species (Table 34.1a covers atrazine efficacies), no such database is available on nonchemical control methods. 

Initially, a subset of claims from three aviation insurers was examined to determine the completion rates for each item contained within the claims forms. The data from insurance assessors was then analysed. Data from the three insurers were then combined to form a unified database, which contained a total of 73 cases. The majority (88 per cent) of the cases involved no injury, 7 per cent involved minor to severe injury, and 5 per cent involved fatal injury. 

There is no unified database for all children in Birmingham. The only single source of relevant information is that contained on the City s birth records. These records contain details of the child, their home address at time of birth and sparse sociodemographic details of the parents. Subjects were selected from these records using the following criteria ... 

This model has the conceptual advantage of containing looping or self-consistent QSAR information that is in line with the recursive evolution of cancer at the cellular level. It has also an apparent weakness in that it requires prior knowledge of the observed activity, even for the untested compounds or those that are designed in silico. However, such a drawback may now be avoided with the advent of unified databases with the aid of... 

Webster s definition for database is a large collection of data in a computer, organized so that it can be expanded, updated, and retrieved rapidly for various uses. An LC/MS database established for drug impurities contains multi-dimensional information such as relative retention times, UV spectra, molecular mass and substructural information. In order for the information to be updated and expanded, the methods used for information collection need to be unified. A generic LC/MS method allows relevant information to be collected in a consistent... 

Consider a molecular structure, which is the most important unifying information model in chemistry. Molecular structures appear in knowledgebases that represent catalogs of commercially available chemicals, pharmacology of named drugs, natural sources of bioactive molecules, protein-ligand interactions, measured molecular bioactivities, metabolic pathways, abstracted research literature, databases of synthetic reactions, and so on. 

Unifying disparate information sources into a single data model is an intrinsically difficult process. Even when the same kinds of information are collected in different places, it is done so for different reasons, which are reflected in data organization. A common example is extraction of information from scientific literature, where the goal is to make a collection of a particular kind of data. Since the origins of the data are research papers, such efforts often result in document databases where the article is the primary entity and the content is represented by various attributes (e.g., lists of referenced molecules). However, a document-oriented database is rarely suitable for the specific requirements of most scientific investigations. Such efforts often invert ... 

Enterprise/Control Integration standard, ISA SP95.01. The plant management level is the plan repository area (e.g., database server(s)) that unifies production, quality control, inventory, and warehouse data. 

These remarks have been carefully taken into account for the database implementation. Figure 2 represents the Unified Modeling Language (UML) class diagram we have chosen corresponding to the ER diagram in Figure 1. 

II. Product Summaries BioByte provides a variety of software solutions to the drug discovery scientist that range from a chemically-oriented database system to a unified driver for ClogP/CMRprograms. 

The inorganic equivalent of the CSD is the Inorganic Crystal Structure Database (ICSD) (FIZ 2001 Bergerhoff et al. 1983). This currently contains over 53000 entries (August 2000) with two updates per year, and may be searched in a manner similar to that used for the CSD. There are currently efforts under way to unify the searching software for these two important data bases, a move which would considerably facilitate and widen their use. Another useful source is the inorganic section of the PDF (ICDD 2001 Jenkins and Snyder 1996). For older references, the first two volumes of Groth (1906, 1908) are particularly valuable. 

Significant recent progress in nearest neighbor stability calculations now allows probe Tm estimation to within 2 G. A unified thermodynamic database has been compiled, and new parameters for all possible single mismatches and dangling ends have been estimated. Many software programs and Web sites are available for in sflico Tm estimation. 

Commercially available infrared spectrum databases represent spectra in different resolution and length. To unify the spectra and to gain an appropriate performance, the spectra can be compressed using, for instance, an FHT according to the method of Novic and Zupan [50]. These authors represented the infrared spectrum by 128 absorbance values between 3500 to 552 cm. They divided the spectrum in two parts represented with different resolutions 40 cm between 3500 and 2020 cm, and 16 cm in the more significant region between 1976 and 552 cm. ... 

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