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NIST Standard Reference Database 35NIST/EPA Gas-Phase Infrared Database JCAMP Format
Effectively immediately, there will be a minimum $30.00 shipping charge for all international shipments of databases via Fed. Ex. Customer will be responsible for their own duties, tax, and VAT. Contact 301 975 2008 or data@nist.gov if you have questions. This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data "Data Exchange") format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called "EPA Vapor-Phase IR Library" and from NIST laboratories. The data have been sub-divided in two ways: 1) as concatenated JCAMP and SDF files (concatenated MOL-files) and 2) in individual files where each spectrum and structure is provided in a separate JCAMP and MOL file, using file names containing the CAS registry number of the compound. The data originally derived from the EPA Vapor-Phase IR Library itself (3,108 spectra) and the spectra measured at NIST (2,120 spectra) are provided in separate directories. All spectra are given as normalized absorbance and empirical formulas and CAS Registry Numbers are given for all compounds. About 80% of these compounds (and nearly all in the NIST collection) have mass spectra included in the NIST/EPA/NIH Mass Spectral Database. The EPA-IR collection
has already been widely distributed and now exists in a number of differently
edited versions on a variety of commercial data systems. The original
EPA-IR collection contained 3,300 spectra measured by GC-IR under EPA
contract. These were obtained at 4 cm-1 resolution from 450 to 4000 cm-1,
although values below 500 cm-1 and above NIST spectra were obtained on an integrated capillary GC-MS-IR instrument at 8 cm-1 resolution, most between 550 and 4,000 cm-1. Maximum percent transmittance generally fell between 85% and 96%. Approximately 400 spectra present in the EPA file were remeasured at NIST; agreement was excellent in all cases. When spectra were equivalent in quality, the EPA spectrum was selected for inclusion. In all cases where a single GC run generated acceptable IR and Mass Spectra, the identification number (NIST/EPA spectrum number) of the compound in the NIST/EPA/NIH Mass Spectral Database was assigned. Spectra included in the NIST/EPA IR data file have been baseline corrected using a single algorithm for all spectra and all have been converted to exact 8.0 cm-1 resolution. This was done to ensure homogeneity of the data. EPA spectra are given in the range 450 - 3966 cm-1, and NIST spectra were acquired from 550 - 3846 cm-1. It is important to
note that this data cannot be used for quantitative purposes since measurements
by GC/IR do not provide molar absorbance values. They are intended for
use in compound identification as a source of relative absorbance information
at different wavelengths for a given substance. Note also the gas phase
spectra contained in this collection are generally quite different than
condensed phase spectra. Important Note: All spectra were measured in the gas phase by GC/IR (gas chromatography/infrared spectroscopy), hence concentrations in the IR cell are not known or estimable. Molar absorption coefficients are not reported. This data provides only relative absorption coefficients as a function of wavelength which can be used for identification, not quantification. Price: $150.00 for JCAMP format file. Special pricing available for multiple copies. Call for details. Effectively immediately, there will be a minimum $30.00 shipping charge for all international shipments of databases via Fed. Ex. Customer will be responsible for their own duties, tax, and VAT. Contact 301 975 2008 or data@nist.gov if you have questions.
For
more information please contact: National Institute of Standards and Technology 100 Bureau Dr., Stop 2300 Gaithersburg, MD 20899-2310 (301) 975-2008 (VOICE)/ (301) 926-0416 (FAX) / Contact Us The scientific contact for this database is: Mass Spectrometry Data Center National Institute of Standards and Technology Gaithersburg, MD 20899-8380 (301) 975-2505 steve.stein@nist.gov Keywords:
EPA, gas-phase, infrared spectra, spectra, mass spectra, IR, JCAMP, vapor-phase
IR, NIST, critically evaluated data, CAS number, formula, chemical structures,
chemistry, molecular spectroscopy, molecular vibration, spectroscopy.
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Create Date: 6/02
Last Update: Monday, 08-Dec-08 10:30:48
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