Databases general points

PMF is generally used to identify proteins that have been previously separated by 2-D GE so that additional information including the molecular weights and isoelectric points can be used to supplement PMF identification. PMF is not well suited for searching expressed sequence tag (EST) databases that contain incomplete gene coding information for particular ESTs and it is not adequate for the analysis of complex protein mixtures in solution. 

The replacement of OES by AAS in Oxford in 1976 immediately called into question the long-term compatibility of the huge analytical database amassed by OES with subsequent analytical techniques. Detailed intertechnique comparisons were carried out, both in Oxford (Hatcher et al. 1980) and elsewhere (White 1981). Both pointed toward the same conclusion OES data are generally more scattered, and systematic differences of calibration occur between OES and AAS. Hatcher et al. contemplated the use of... 

The Chemical Incidents Report Center (CIRC) is an incident database initiated by the U.S. Chemical Safety and Hazard Investigation Board. An online search of this database (www.chemsafety.gov/circ), as well as a more general web search, may be a good starting point for a literature survey. 

WHO/IPCS (1994, 1999) stated that a minimum data set considered adequate for an assessment will vary according to the purpose of the assessment. The major deficiencies in a toxicity database, other than those related to the pivotal study, which increase the uncertainty of the extrapolation should be recognized by the use of an additional UF. Since the quality and/or completeness of different databases vary, the additional UF will also vary. For example, a value of 1 would be applied to a database that was considered complete for the evaluation of the compound under consideration, but a factor of 1-100 might be necessary for limited databases. If minor deficiencies in the data exist with respect to quality, quantity, or omission, then an extra factor of 3 or 5 would be appropriate. An extra factor of 10 would be appropriate where major deficiencies in the data exist, e.g., a lack of chronic toxicity studies and reproductive toxicity studies. It was pointed out that inadequacies of the pivotal study could also be considered as a subset of inadequacies of the database and that the total factor for limitations of the pivotal study plus adequacy of the overall database should not exceed 100 since such a database is generally not acceptable for development of a TDI. 

Chemoinformatics refers to the systems and scientific methods used to store, retrieve, and analyze the immense amount of molecular data that are generated in modern drug-discovery efforts. In general, these data fall into one of four categories structural, numerical, annotation/text, and graphical. However, it is fair to say that the molecular structure data are the most unique aspect that differentiate chemoinformatics from other database applications (1). Molecular structure refers to the 1-, 2-, or 3-D representations of molecules. Examples of numerical data include biological activity, p/C, log/5, or analytical results, to name a few. Annotation includes information such as experimental notes that are associated with a structure or data point. Finally, any structure... 

Supercritical water oxidation (SCWO) has been proven to destroy some forms of organic waste. The process operates at temperatures and pressures above the critical point of water (374.2°C, 22.1 MPa). A general discussion of SCWO is included in the RIMS library/database (T0756). 

What is lacking at this point in theories relating lattice restraints and chemical reactivity is the identification of specific steric interactions which alter reactivity and an estimation of their magnitude. This requires an extensive database of structure-reactivity information for a series of closely related compounds. This we have from our studies on the solid state photochemistry and X-ray crystallography of a large number of variously substituted bicyclic dienones of general structure L (5). In this series, we recently observed a photorearrangement... 

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