Accession index file

The accession index file contains the accession number for a given structural formula and a table of sample index records for each accession number. This sequence provides quick access to data for all samples of a peirticular chemical. 

The documentation system should include guidelines regarding the access of records by customers and suppliers, change control procedures, the types of records to be collected, and specifications for indexing, filing, storage, maintenance, retrieval, and disposition. 

Access to other data or files is organized via the index file. For processing databank information, additional software will be necessary. 

TRC has developed software for the retrieval of the contents, bibliogrrqrhic information and data. Most programs are written in the C language and can readily be ported to different computer systems. Most of the development work has been done on the Hewlett-Packard 9000 Series 835 and on a 486 PC using the Scientific Information Retrieval (SIR) database system. In order to be able to run the TRC SOURCE Database on a variety of platforms, alterative ways to accessing the TRC SOURCE using B-tree index files are to be developed. This method will allow faster access to information in the database. 

The TRC THERMODYNAMIC TABLES Database contains the evaluated data published in the TRC Thermodynamic Tables - Hydrocarbons and Non-Hydrocarbons. The contents of this database are updated quarterly in conjunction with the publication of the hard-copy supplements. The database is accessible on-line through TRCTHERMO module on the STN international network. From 1994, a version of this database developed using B-tree index files will be available for IBM PC or compatible computers on a yearly lease basis with a subscription to the hard copy of the TRC Thermodynamic Tables. Multiple copies will be available with a single hard-copy subscription. Its features include search for compound by name, formula or CASRN, with flexible name and formula searching capabilities. Data for a selected series of compounds can be retrieved and saved to external files for later analysis. 

You can access the file by entering the shortcut CA or HCA (Sect. 7.1). Figures 117 and 118 show an online document compared to the corresponding citation in the printed service. Figure 56 shows a citation from the Chemical Substance Index. The graphical information is only displayed when Terminal 2 is chosen (Sect. 6.1.3). 

The three index files provide a cross indexing scheme that allows for flexibility in sequencing and updating. The system may be accessed by 1) accession number, a unique number similar in concept to the CAS registry number, which is assigned by the chemistry update system to each new structural foimula, 2) sample number, which is a unique, sequential number assigned to each physical sample without regard to the chemical structure by the inventory update system, or 3) chemical structures, either whole or sub-structures. 

The sample index file is keyed by the sample or bottle nvim-ber. This number is cross-referenced to the accession number so that a given Scunple may be attached to a specific structure. The sequence permits the chemistry subsystem direct access to either the biology or the inventory subsystem euid provides for direct access of the structures for reports by the inventory and/or biology subsystems. The scinple index file also contains some administrative information cUaout each Scunple such as the source the method by which the sample was obtained (e.g. gift, purchased, etc.), whether this sample is the original submission or a duplicate, discreet (i.e., proprietary) or open. 

The screen index file is the first file accessed for any structure or sula-structure search. It contains all the information necessary to determine structure matches. When the structure matches have been located, additional information for each structure, such as the structure picture, may be retrieved via the accession number. Because its orgcuiization is index-sequential, the screen index file may iye accessed either sequentially, or selectively by use of the its Indexes. 

Thus the hash code is not used as a direct way to access data rather it serves as an index or key to the filed data entry (Figure 2-66). Since hash coding receives unique codes by reducing multidimensional data to only one dimension, information gets lo.st. Thi.s los.s prevents a recon.struction of the complete data from the hash code. 

Are quality records collected, indexed, accessed, filed, stored, maintained, and dispositioned in accordance with documented procedures ... 

Linked to the filing and indexing requirement, this requirement addresses the conditions of storage and also provides the reasons i.e. to prevent loss. On the subject of loss, you will need to consider loss by fire, theft, and unauthorized removal. If using computers you will also need to consider loss through computer viruses and unauthorized access, deletion, or the corruption of files. A booking in/out system should be used for completed records when they are in storage, in order to prevent unauthorized removal. 

A Guide to Health Risk Assessment. California Environmental Protection Agency, Office of Environmental Health Hazard Assessment. Available as a pdf file. Online. Available HTTP (accessed 10 April 2003). 

The aids to chromatography include a) resolution calculations on chromatograms of standard mixtures to monitor column performance, b) calculation of Kovats retention index for help in identifying peaks, and (c) multiple point calibration curves for improved quantitation. The file searching routines access two sets of data. Information (such as molecular formula, molecular weight) is stored on 3100 compounds from the Arctander data( ). This allows a quick computer search through the data which is difficult... 

FDA Guidance for Drug Master Files September 1, 1989. Guidance documents, published by the FDA, represent the agency s current thinking on a particular subject. They can be accessed at www.fda.gov/cder/guidance/index.htm. 

APIPAT. This is the patent database produced by the American Petroleum Institute and covers patents from 1964 of interest to the petrochemical industry, including petroleum refining, pollution control, uses of petrochemicals, and catalysts. Enhanced indexing includes terms applied from a hierarchical thesaurus with automatic posting to the broader terms in the hierarchy. Fragments called chemical aspects are linked to describe each compound, and the compounds are further linked to roles (eg, reactant or product) and use (eg, antioxidant or lubricant). ORBIT provides access to a merged APIPAT/WPI file, which allows searchers to draw on the strengths of both databases without the need to search them separately (95). 

Each set of coordinates deposited with the PDB becomes a separate entry. Each entry is associated with an accession PDB code with a unique set of four alphanumeric characters. PDB and its mirror sites offer a text search engine that uses an index of all the textual information in each PDB record (e.g., PDB ID) an example of such an index is 1LYZ for hen s egg-white lysozyme. The first character is a version number. An identifier beginning with the number 0 signifies that the entry is purely bibliographic. The pdb file is a text file with an explanatory header followed by a set of atomic coordinates. The atomic coordinates are subjected to a set of standard stereochemical checks and are translated into a standard entry format for example, Figure 4.10 shows partial coordinate file for ILYZ.pdb or pdblLYZ.ent. 

The prediction of the secondary structures can be made by the structure similarity search of PDB collection at the site. Several servers provide such prediction method. The Jpred, which aligns the query sequence against PDB library, can be accessed at http //jura.ebi.ac.uk 8888/index.html. To predict the secondary structures, however, check Bypass the current Brookhaven Protein Database box and then click Run Secondary Structure Prediction on the home page of Jped to open the query page (Figure 12.10). Upload the sequence file via browser or paste the query sequence into the sequence box. Enter your e-mail address (optional) and click the Run Secondary Structure Prediction button. The results with the consensus structures are returned either online (linked file) or via e-mail (if e-mail address is entered). 

The final PDF files of all the four analytical techniques, the NIST MS Database (MS only), the excel spreadsheet that indexes all the data (PDFIndex) that is on the CD-ROM, and the HTML browser are all included on the CD-ROM. The certificates from OIO are also included on the CD-ROM as PDF. The PDFIndex, NIST MS Database, and other utilities are hyperlinked to the HTML page. The analytical data presented in the excel spreadsheet (PDFIndex) are all hyperlinked to the individual PDF files and electronic MS files (refer to Table 2). The MS data in the NIST MS Database is hyperlinked via NIST links. All these files are put together and written onto a CD-ROM. The resulting CD-ROM is selfinstalling and automatically launches an HTML browser that allows the user to access analytical data and information on the CD-ROM from the browser. 

Pre-1980 —Flat File Storage of Chemical Structures. Computers consisted of mainframe machines (e.g., IBM 3090) and small minicomputers (Digital, Prime). Users connected through low speed serial connections, using "dumb" terminals (no graphics capability) or monochrome vector graphics terminals such as Tektronix and Imlac. Chemical structures were mainly stored as either (l)individ-ual structure files, indexed by name, and handled one or a few structures at a time or (2) in a flat-file database accessed by record number (26). A typical corporate database contained up to a few tens of thousands of structures. 

Figure 9.3. MACCS— the Molecular ACCess System—an early structure indexing system. This program originally used fixed menus for searching, registration, and reporting. Later versions allowed users to customize the menus. The figure shows the result of a 3D pharmacophore search for ACE inhibitors. Out of a database of 115,000 structures, 21 fit the 2D and 3D requirements of the search query. The user could typically browse the "hits" from the search, save the list of structures to a list file, and output the structures to a structure-data file (SDFile). The MACCS database was a proprietary flat database system in which data of a given type, say, formula, was stored in a given file, indexed by the compound ID number.

The web is the most popular Internet application. It allows easy links to information and files which may be located on computers anywhere in the world. The WWW allows access to millions of home pages or websites , the initial point of reference with companies, institutes and individuals. Besides their own text and images, these contain hypertext links , highlighted words or phrases that you chck on to take you to another page on the same website or to a completely different site with related subject material. Certain sites specialize in such links, acting like indexes to other websites these are particularly useful. 

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