JCAMP

Besides the MDL Molfile formal, other file formats are often used in chemistry SMILES has already been mentioned in Section 2.3.3. Another one, the PDB file format, is primarily used for storing 3D structure information on biological macromolecules such as proteins and polynucleotides (Tutorial, Section 2.9.7) [52, 53). GIF (Crystallographic Information File) [54, 55] is also a 3D structure information file format with more than three incompatible file versions and is used in crystallography. GIF should not be confused with the Chiron Interchange Formal, which is also extended with. cif. In spectroscopy, JCAMP is apphed as a spectroscopic exchange file format [56]. Here, two modifications can be... 

JCAMP. jdx,. dx,. cs Joint Committee on Atomic and Molecular Physical Data structure and spectroscopic format nmm.jcamp. org/ 56... 

The JCAMP-DX file format is split into the sections CORE and NOTES with the intention of keeping less important data separated from the essential content. The CORE itself contains CORE HEADER and CORE DATA. NOTES are just between HEADER and DATA (see Figure 4-4 for an example). 

The right-hand side of the form gives the network map in the upper part and to its right the simulated IR spectrum is plotted, which can be downloaded as a JCAMP File (cf. Section 2,4.5, Section 4,2,4.2). By clicking on tbe neurons in the map one obtains the RDF code and the spectrum of the corresponding structure in the lower part of the form and compared with those of the winning neuron,... 

A computer file of about 19,000 peak wavenumbers and intensities, along with search software, is distributed by the Infrared Data Committee of Japan (IRDC). Donated spectra, which are evaluated by the Coblentz Society in coUaboration with the Joint Committee on Atomic and Molecular Physical Data (JCAMP), are digitized and made avaUable (64). Almost 25,000 ir spectra are avaUable on the SDBS system developed by the NCLl as described. A project was initiated at the University of California, Riverside, in 1986 for the constmction of a database of digitized ftir spectra. The team involved also developed algorithms for spectra evaluation (75). Other sources of spectral Hbraries include Sprouse Scientific, Aston Scientific, and the American Society for Testing and Materials (ASTM). 

Tech-nical Information Coblentz Society-JCAMP ir 4,400 PC-based ... 

Data Analysis. The computerization of spectrometers and the concomitant digitization of spectra have caused an explosive increase in the use of advanced spectmm analysis techniques. Data analysis in infrared spectrometry is a very active research area and software producers are constantly releasing more sophisticated algorithms. Each instmment maker has adopted an independent format for spectmm files, which has created difficulties in transferring data. The Joint Committee on Atomic and Molecular Physical Data has developed a universal format for infrared spectmm files called JCAMP-DX (52). Most instmment makers incorporate in thek software a routine for translating thek spectmm files to JCAMP-DX format. 

If you have installed MAPI (mail application interface) software on your PC, you may exploit the MS-WINDOWS mailslot-function to e-mail NMR data directly to and from your PC. The full version of ID-WIN-NMR allows you to export/irnport FlDs, spectra, tables, text-files, relaxation data and metafiles to/from other users of (the full version of) ID WIN-NMR. Both JCAMP-DX5 and Bruker specific binary format are supported. Compared to the procedure outlined in section 2.6.5 this is an even more convenient way for exporting/importing NMR data via Internet. For further details refer to the ID WIN-NMR manual [2.1] or contact your Bruker/Spectrospin representative. 

With recent rapid increases in the size of computer hard disks and memory, another format, JCAMP.DX (Joint Committee of Atomic Molecular and Physical Data), has become more widespread. It preserves all the numerical values in the original spectrum as well as information regarding the spectrum in an ASCII file. One of the advantages of this format is that it allows all comparison algorithms to be used for further identification of the spectrum (Fig. 10.22). 

TITLE=polystyrene (film 38.lMm) JCAMP-DX=4.24 Nicolet v. 1 DATATYPE=INFRARED SPECTRUM ORIGIN= OWNER=IUT Le Mans DATE=1999/12/16 TIME=13 09 20 DATA PROCESSING=Ratio against background XUNITS=1/CM YUNITS=TRANSMITTANCE... 

Figure 10.22—Example of a JCAMP.DX file read by a word processor. This file corresponds to the spectrum in Fig. 10.1. The header contains information about the spectrum and the data points are organised in sequences of 6 values. Only a few values have been retained.

JCAMP-DX - [INFRARED TECHNOLOGY AND RAMAN SPECTROSCOPY - INFRARED TECHNOLOGY] (Vol 14)... 

Before reaching the point of complete data integration as given above, there are intermediary levels of data integration that are beneficial to better analysis of data from process analyzers. The best case would be to have all the data in a human readable form that is independent of the application data format. Over the years several attempts have been made to have a universal format for spectroscopic data, including JCAMP-DX and extensible markup language (XML). Because many instrument vendors use proprietary databases, and there is not a universal standard, the problem of multiple data formats persists. This has led to an entire business of data integration by third parties who aid in the transfer of data from one source to another, such as between instruments and the plant s distributed control system (DCS). 

To facilitate the validation process on the basis of the above approach, the MS electronic data is contributed to the OPCW Laboratory in any of the following electronic formats JCAMP, NIST ASCII, AMDIS, and NIST MS Database. Contributing laboratories provide mostly the NIST MS Database format, with structures. The OPCW Code and the Schedule number are placed in the synonym field of the database. The file is submitted to the OPCW Laboratory either as the NIST MS User Database or the corresponding set of text files representing the MSP (Spectral) and MOL (Structure) information. The NIST MS Search/Analysis programs are used for the management of the MS electronic data and also GC(RI) once merged with the MS data. 

In the case where MS analytical data has been contributed in the other formats, it is prepared into a NIST MS Database, using the NIST MS Search program. This program is used to create MS spectral files from the following electronic formats JCAMP, NIST ASCH, AMDIS, and NIST MS Database. If the analytical data contains no chemical structure, the structure is created in ISIS Draw and then imported into the database as an MOL file. The information associated with the MS analytical data is handled by the NIST program. 

JCAMP-DX, a standard format for the exchange of spectra in computer readable form. 

In contrast to typical expert systems, ARC is written in C-h- and includes a rules base in binary format, which can be created with information from different file formats, such as MDL Molfile, Brookhaven Protein Database, Gasteiger Cleartext, JCAMP (DX, JDX, JCM, and CS), binary files (molecule sets, databases, code... 

Neural network methods require a fixed length representation of the data to be processed. Vibrational spectra recorded usually fulfill this requirement. With most applications in vibrational spectroscopy, the spectral range and resolution are fixed, and a comparison of spectra from different sources is directly possible. Appropriate scaling of the spectra allows handling different resolutions to obtain the same number of components in a descriptor. Digitized vibrational spectra typically contain absorbance or transmission values in wave-number format. Most of the spectrometers provide the standardized spectral data format JCAMP-DX developed by the Working Party on Spectroscopic Data Standards from the International Union of Pure and Applied Chemistry (lUPAC) [48]. 

JCAMP-DX is a standardized file format for the representation of spectra, chromatograms, and International Union of Pure and Applied Chemistry (lUPAC). 

Supporting data formats for nontextual sections Additional proprietary or standardized open data formats that are required by the ELN for appropriate visualization of nontext data. Examples are Molhle format for structure display, JCAMP format for spectra and chromatograms, or native binary formats for representing sections in proprietary visual format. In contrast to attachments, these data formats are required by the ELN for the appropriate visualization of contents. 

Agents provide an interface to plug in different types of converters. File converters translate data from instrument vendor-specific or indnstry-standard formats into native or human-readable formats. Common indnstry standardized formats are, for instance, JCAMP (e.g., DX, JDX, CS), ANDI, AIA, NetCDF, MDL Molflle and related formats (e.g., SD, SDF), ASCII formats (ASC, TXT, CSV), and XML-based formats. Most of the commercially available instrument software can import or export one of these formats. Conversion can either be done using an implemented converter in the application server of the target software or by specifying an executable for streaming conversion. 

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