Data File Structure

SDfile. sdf Structure-Data file extension of the MDL Molfile containing one or more compounds umm.mdli.com 50... 

An alternative and much more flexible approach is represented hy the STAR file format [L48, 149, which can be used for building self-describing data files. Additionally, special dictionaries can be constructed, which specify more precisely the contents of the eorresponding data files. The two most widely used such dictionaries (and file formats) arc the CIF (Crystallographic Information File) file format [150] - the International Union of Crystallography s standard for representation of small molecules - and mmCIF [151], which is intended as a replacement for the PDB format for the representation of macromolecular structures,... 

As this short example shows. PDB files use different syntax for different records and both writing and reading such files require much effort. Another problem is the extensibility of this format to handle new kinds of information, which further complicates the file structure. The Protein Data Bank has been faced with the consequences - the existing legacy data comply with several different PDB formats, so they are not uniform and they arc more difEcuh to handle (145, 155, 157]. As mentioned in Section 2,9.7.1, there is a much more flexible and general way of representing molecular structure codes and associated information - the STAR file format and the file formats based on it. 

Structure of the input data file required for the running of PPVN.f is as follows Line 1 Title... 

Table 7.1 shows the structure of the input data file that is prepared according to the format described in the previous section. 

Nuclear Data Sheets, Academic Press, San Diego, Calif., TvaluatedNuclear Structure Data File (ENSDF), a computer database of nuclear stmcture data evaluated by an international network of evaluators, is maintained at the National Nuclear Data Center, Brookhaven National Laboratory. NUDNTis a computer database of decay data extracted from the ENSDF. 

As. dat files (some programs, like DATA and SIMILAR, create or add to data files). The data structure is such that a. dat file can easily be imported into Excel by invoking (Open. ) and choosing the (Separated by Comma) option. 

LBL. 2000. The Evaluated Nuclear Structure Data File (ENSDF), The National Nuclear Data Center (NNDC). Isotope Explorer version 3.0 bl. Lawrence Berkeley National Laboratory, http //ie.lbl.gov. December 13, 2000. 

Metals Crystallographic Data File (CRYSTMET). Toth Information Systems Inc., Ottawa, Canada. Electronic database of crystal structures of metals, intermetallic compounds and minerals. WWW.Tothcanada.com. 

Experimental values (x-ray) were taken from the Cambridge Crystallographic Data File (Allen, Davies, Galloy, Johnson, Kennard, Macrae, Mitchell, Smith Watson, 1991). The calculated values were obtained by taking the tj> and v j—values of each residue in the crystal structures as input in a program that calculates the values of peptide main chain parameters as functions of cf> and 4>. Further details are described in the text. 

A Vcc 55 Hz optimized 1,1-ADEQUATE spectrum was recorded over 2 days 13 h as a 2K x 256 data file with 352 transients accumulated/fi increment. The observed 1,1-ADEQUATE correlations are shown on the structure. The expected correlation (double-tailed arrow) was observed from the 8-benzyl to the 9-aromatic carbon resonance. The corresponding absence of a correlation from C8 to C3 (dashed arrow) confirmed that... 

Chemical analyses were performed by ICP at the Vemaison Center of Chemical Analysis of the CNRS. XRD patterns were obtained on a diffractometer with a copper anode. Scan was taken at 28 rate of 0.2°/min and structural data for reference compounds were taken from the ASTM X-ray powder data file. 

Evaluated Nuclear Structure Data File (ENSDF), 21 314... 

The primary use of NMR is in the determination of the structure of unknown organic compounds. It is often used in conjunction with other spectrometric techniques (FTIR and mass spectrometry, for example) in this determination. NMR spectra are molecular fingerprints, however, and by comparison with data files of known spectra, the structure of an unknown can be determined independent of other data. 

The first collection of the powder diffraction data appeared in 1938, known as ASTM cards. Later, the International Centre for Diffiaction Data (ICDD) issued the data in electronic form, which became known as the Powder Diffraction File (PDF). Majority of the users currently use the so called Pdf-2 version, updated in different years. It contains both measured and computed diffiaction data in a flat-file structure. Beside some additional... 

The modification of data already on file is accomplished in a somewhat similar manner. The information in the database is first retrieved through one of the query methods and then altered. In the case of invalid data or an unplausable chemical structure, MAECIS also contains a delete function. MAECIS creates and maintains for the user all of the necessary cross-references between the associated data files. 

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