Data retrieval, from databases

The tangible data retrieved from databases, reports and forms in an organization are (safety ) incidents, inspections, audits. 

Combinatorial chemistry and HT E are powerful tools in the hands of a scient ist, as they are a source for meaningful consistent records of data that would be hard to obtain via conventional methods within a decent timeframe. This blessing of fast data acquisition can turn into a curse if the experimentalist does not take precautions to carefully plan the experiments ahead and the means of handling the data and analyzing them afterwards. The two essential elements that ensure a successful execution of ambitious projects on a rational and efficient basis are, therefore, tools that enable the scientist to carefully plan experiments and get the most out of the minimum number of experiments in combination with the possibility of fast and reliable data retrieval from databases. Therefore, experimental planning and data management are complementary skillsets for the pre- and post experimental stages. 

Sequences of the genes/cDNAs can be retrieved from databases on the Internet at various web sites. For example, GeneBank (at the National Center for Biotechnology Information, NCBI) is at http //www.ncbi.nlm.nih.gov/ Web/Search/index.html. The EMBL Nucleotide Sequence database (through the European Bioinformatic Institute, EBI) can be found at http //www.ebi.ac.uk/queries/queries.html, whilst that of the DNA Data Bank of Japan is at http //www.ddbj.nig.ac.jp/. 

References to data retrieved from a stand-alone database should cite the source as a computer program (for example, MDL CrossFire Commander, see p 323 f) or as an online reference book (for example, the Kirk-Othmer Encyclopedia of Chemical Technology, see p 305 f), with the data entry number or other identifying information included at the end of the citation. Data retrieved from an Internet-based database should cite the source as a Web site (see pp 316 ff). If the data retrieved are calculated data, also cite the software used for calculation (for example, ACD/Labs). 

Use the title found on the Web site itself add the words Home Page for clarification when needed. Data retrieved from Internet-based databases should include a data entry number. Stand-alone databases should be cited as computer programs (see p 323). 

Fig. 7.2 Overview of the number of scientific publications in the field of enantiomer separation employing different separation techniques for the time period 1964—2002. (Data retrieved from the SciFinder Database).

Throughout this chapter, reference will be made to techniques and approaches described elsewhere in this book, and a certain familiarity with these topics will be assumed Methods of representing molecular conformation, and different coordinate systems (Chapter 1), ways of dealing with symmetry aspects (Chapter 2), data retrieval from the Cambridge Structural Database (CSD Chapter 3) [3], and multivariate statistical techniques such as principal component analysis (PCA) and cluster analysis (CA Chapter 4). 

As the biology database becomes more extensive and more historical, a greater need for more complex structure-activity searches will arise. These would allow a scientist to enquire for compounds that have specific structure and biological activity hmits. This draws on both MACCS and ORACLE simultaneously, and involves correlating the data retrieval from two different databases.Basically questions such as What compounds with this substructure have activity greater than X in result Y of test Z would be asked. These questions will require intersects and joins of fists of hits from ORACLE and MACCS. This has now been implemented with the fink . Future work involves optimisation and refinement of the report formats to handle radically different biological experimental designs better. 

The total workflow for the BioProfile analysis consists of three parts automated and regular data retrieval from the corporate database for all new data, preprocessing of the data, and storage of the preconditioned data in the CIDB (cf. Section 13.2.2). 

These results show very high selectivity in the formation of five-membered rings in cyclometalation reactions, and this high selectivity is understandable based on data retrieved from the Cambridge Structural Database, which are shown in Table 5.3 (selectivity 95 %). 

Multinational data management systems are the most use to the wider community as both personal and institutional systems are rarely widely known about or accessible (although some institutionally held datasets are made available via the World Wide Web). Although standards for the exchange of biodiversity data have been developed by Biodiversity Information Standards (a not-for-profit scientific and educational association formerly known as the Taxonomic Database Working Group), conditions of data submission and data retrieval from multinational systems vary. 

The key is being able to calculate and return the same type of data for a formula as is normally retrieved from a raw material database. A simple example is material cost knowing the cost and concentration of each raw material in a formula, the material cost of the formula is easily calculated. 

Analysis of intermolecular interactions in the crystal structures of oxime molecules has been used to answer that question. In all available complex structures with one central metal ion we found no coordinative bonds from the oxime oxygen to the metal, but exclusively coordination between the nitrogen atom and the metal ion (data were retrieved from the Cambridge Crystallographic Database [14]). In a comprehensive study Bohm et al. investigated complexes of oxazoles, methoxypyridines, and oxime ethers with water [15]. On the basis of interaction energies obtained... 

From different data sources deviations present in the operational process are collected according to the criteria that define a precursor. The raw data is then split up into tangible data, that is to say data directly available in the organization, e.g. data present in databases, reports, forms, etc. and intangible data, which is indirectly available in an organization, e.g. data retrieved by interviewing people. 

The results, presented in Table 8, show that in most cases the conformer with the lowest steric energy indeed corresponds to the experimentally most favored one. In addition, several molecules containing the N—C—N moiety were retrieved from the Cambridge Structural Database and calculated with the new parameter set. A comparison between MM2 and X-ray geometries (selected structural parameters only) for two conformers of 1,4,5,8-tetraazadecalin (25, 26) is provided in Table 9 and shows good fit between the experimental and calculated data. 

Table 5.48 summarizes thermal expansion and compressibility data for amphibole end-members according to the databases of Holland and Powell (1990) and Saxena et al. (1993). Isobaric thermal expansion (a, K ) and isothermal compressibility (jS, bar ) may be retrieved from the listed coefhcients by applying the polynomial expansions... 

The US-EPA Consolidated Human Activity Database (CHAD) (US-EPA 2007b) contains data obtained from preexisting human activity studies that were collected at city, state, and national levels. CHAD is intended to be an input file for exposure/intake dose modeling and/or statistical analysis. CHAD is a master database providing access to other human activity databases using a consistent format. This facilitates access and retrieval of activity/and questionnaire information from those databases that US-EPA currently has access to and uses in its various regulatory analyses undertaken by program offices. 

Relatively small amounts of carbon tetrachloride are released to water. The total in 1978 was estimated to be 2.5 metric tons, due almost entirely to discharges from carbon tetrachloride production facilities (Rams et al. 1979). Analysis of data from ERA S Storage and Retrieval (STORET) database for the early 1980s indicate that carbon tetrachloride was detectable in 5.5% of 1,343 industrial effluent samples (Staples et al. 1985). The median concentration of all samples was <5 og/L. Carbon tetrachloride was also detected in leachates from industrial landfills at concentrations ranging from <10 to 92 pg/L (Brown and Donnelly 1988). 

Both the nucleic acid sequences and the protein sequences derived from the biological information are collected in most such databases. Large amounts of data in these databases need to be sorted, stored, retrieved, and analyzed. Selection of subsets of data for particular analysis should also be done. IT providers designed such a data warehouse and developed an interface that provides an important benefit to researchers by making it easy to access the existing information and also to submit new entries (i.e., datamining) (Table 5.6). Middlewares and structured query language (SQL) softwares were developed for this purposes. The former one is used... 

Kinase protein/ligand crystal complexes were retrieved from the Pfizer Crystal Structure Database, an in-house X-ray structure repository that contains internally solved structures and selected ones imported from the Protein Data Bank (1). Kinase assay data were obtained by querying against Pfizer screening database for screens associated with any kinase target and tagged with IC50 or ICi as the endpoint type. 

The centerfold presents the NNDC home page on the web (www.nndc.bnl.gov). The greatly expanded NNDC web service offers a wealth of Nuclear Physics information which includes analysis programs, reference data, and custom-tailored retrievals from its many databases. 

Postconditions Compound data are saved into the database. Sample identifiers are generated. Compounds are retrievable from the database. 

Dose is an important factor, but these adverse effects have been described after low doses. The risk of hip fracture associated with glucocorticoid use has been studied in Denmark in a population-based case-control study in 6660 subjects with hip fractures and 33 272 age-matched population controls (215). Data on prescriptions for glucocorticoid within the last 5 years before the index date were retrieved from a population-based prescription database. Doses were recalculated to prednisolone... 

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