Databases compilations

The reaction database compiled on Biochemical Pathways can be accessed on the web and can be investigated with the retrieval system C ROL (Compound Access and Retrieval On Line) [211 that provides a variety of powerful search techniques. The Biochemical Pathways database is split into a database of chemical structures and a database of chemical reactions that can be searched independently but which have been provided with efficient crosslinks between these two databases. 

Jenkins et alf" examined the formation of mutations in the p53 gene in oesophageal cell lines following treatment with deoxycholic acid for 24 h. The authors demonstrated an increased frequency of GC to AT mutations in KYSE-30 cells at neutral pH. The lARC TP53 Mutation Database compiles (http //www-p53.iarc.fr/index.html) p53 gene mutations identified in human... 

For a problem involving surface chemistry, the next step is to execute the Surface Chemkin Interpreter, which reads the user s symbolic description of the surface-reaction mechanism. Required thermodynamic data can come from the same Thermodynamic Database used by Chemkin or from a separate Thermodynamic Database compiled for surface species. Both Interpreters provide the capability to add to or override the data in the database by user input in the reaction description. The Surface Chemkin Interpreter extracts all needed information about gas-phase species from the Chemkin Linking File. (Thus the Chemkin Interpreter must be executed before the Surface Chemkin Interpreter.) Like the Chemkin Interpreter, the Surface Chemkin Interpreter also provides a printed output and a Linking File. Again, the Surface Linking File is read by an initialization subroutine in the Surface Subroutine Library that makes the surface-reaction mechanism information available to all other subroutines in the Library. 

The CSL allergen database compiled by the Molecular and Cellular Sciences Team—http //www.csl.gov.uk/allergen... 

The goal of this chapter is to understand the behavior of ionic liquids as solvents and their influence on reaction based on their chemical structure and microscopic environment. We will therefore provide only a basic overview of their macroscopic physical properties. An online database, compiled by a research team operating under the auspices of the International Union of Pure and Applied Chemists (IUPAC), is now available detailing the physical properties of many known IL species [52],... 

The physico-chemical properties of amino acids are summarized in Table 1. This includes a wide array of measiues, from refractivity and melting point to the pKa at the amino group. Some of the parameters span a narrow range of values (e.g., the molecular weights and melting points). Other parameters differ by a factor of 100-fold or more, which include the pKas at the amino group and solubility. The AAindex database compiled by Kawashima et al. (21) is an excellent soiuce of additional information that concerns the physico-chemical properties of amino acids. 

Data in this and subsequent sections are from the Georoc database at http //georoc.mpch-mainz. gwdg.de/ (arcs worldwide), our Aleutian arc compilation, including all data available from the database compiled by James Myers and Travis McElfrish and available at http //www.gg.uwyo. edu/aleutians/index.htm, supplemented by... 

In this paper, we will examine the physiochemical processes that act in concert to determine the isotopic composition of speleothem calcite and, based upon a worldwide data compilation, argue that it is important to base any speleothem paleoclimatology study upon as thorough an understanding of the modern cave depositional environment as is possible. The focus of the discussion will be on oxygen isotopes, but we also will discuss carbon isotopes to a limited extent. Our observations and comments are based upon a comprehensive isotopic database compiled for precipitation, cave seepage water. 

TABLE 10.6. Aqueous Al-Citrate and Fe(III)-Citrate Species for Which Formation Constants Are Tabulated in the Joint Expert Speciation System (JESS) (May and Murray, 2000) and the National Institute of Standards and Technology (NIST) (Martell et al., 2004) Thermodynamic Database Compilations... 

The Paragragh TV database compiles, in tabular format, nonproprietary names of active ingredients in proposed generics. 

Accurate electronic structure calculations are becoming more and more important because of the increasing need for information about systems which are hard to perform experiments on. Databases compiled from theoretical results are also being used more than ever for applications, and the reliability of the theoretical methods are of utmost importance. In this thesis, the present limits on theoretical alloy calculations are investigated and improvements on the methods are presented. 

At OTA s request the congressional Joint Committee on Taxation (JCT) estimated the size of all tax credits affecting the pharmaceutical industry in tax year 1987. These estimates come from the Statistics of Income (SOI) Database compiled by the IRS.25... 

This database has the capability to store, retrieve, and analyze water quality information. This is one of the largest water quality databases compiled by EPA. 

The enormous databases compiled by organizations such as PubChem (Ref 4), the U.S. National Cancer Institute (NCI), and ChemSpider (Ref 5) contain millions of InChls and InChIKeys, which allow sophisticated searching of these collections. PubChem provides InChl-based structure-search facilities for both identical and similar structures (Ref 6), and ChemSpider offers both search facilities and Web services enabling a variety of InChl and InChIKey conversions (Ref 7). The NCI Chemical Structure Lookup Service (Ref 8) provides InChl-based search access to over 39 million chemical structures from over 80 different public and commercial data sources. 

The attenuation coefficients were calculated with the computer program XCOM (Reference 1), which uses a cross-section database compiled at the Photon and Charged Particle Data Center at the National Institute of Standards and Technology. Their accuracy has been confirmed at all energies by extensive comparisons with experimental attenuation coefficients. Such comparisons for X-ray energies up to 100 keV can be found in Reference 2. 

The database compilation following this introduction to some of the difficulties of pKa measurement presents nearly 3500 pK values for drug and related substances that have been collected from the literature. A summary of the chief issues follows ... 

Hazardous Substance Data Bank (HSDB) (http //toxnet.nlm.nih.gov/) Although this database compiles information on only 4500 chemicals, it has the advantage of being peer-reviewed and focusing on compounds with environmental impacts. This system is maintained by the National Library of Medicine and although the focus is primarily on toxicological properties, exposure is determined by environmental behavior and consequently the physical chemical properties of the compounds are included. 

The electronic index to the NATO ASI Series provides full bibliographical references (with keywords and/or abstracts) to more than 30000 contributions from international scientists published in all sections of the NATO ASI Series. Access to the NATO-PCO DATABASE compiled by the NATO Publication Coordination Office is possible in two ways ... 

The Huuskonen Dataset This set of 1274 experimental solubility values (Log S) was one of the first large solubility datasets published [15,16] and has subsequently been used in a number of other publications [14,17]. The data in this set was extracted from the AQUASOL [18, 19] database, compiled by the Yalkowsky group at the... 

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