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The FT-IR spectra were recorded using a Nicolet 170SX or a JASCO FT/IR-410 spectrometer. For spectra recorded in the Nicolet spectrometer, the data were stored at intervals of 0.5 cm −1 in the 4,000 – 2,000 cm −1 region and of 0.25 cm −1 in the 2,000 – 400 cm −1 region and the spectral resolution was 0.25 cm −1.
An infrared spectroscopy correlation table (or table of infrared absorption frequencies) is a list of absorption peaks and frequencies, typically reported in wavenumber, for common types of molecular bonds and functional groups.
Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
It takes in spectra in supported input formats and writes out .pep.xml, .pin.xml, .sqt and/or .out files. [4] Greylag Open source: Greylag is a database search algorithm developed at the Stowers Institute for Medical Research designed to perform large searches on computational clusters containing hundreds of nodes. InsPecT Open source
A database that was developed and maintained by the publisher John Wiley & Sons. This database included more than 700,000 NMR, IR and MS Spectra, statistics specific to the NMR spectra are not listed. The NMR data includes 1 H, 13 C, 11 B, 15 N, 17 O, 19 F, 29 Si, and 31 P. The data were in the form of graphically displayed line lists.
HITRAN is a free resource and is currently maintained and developed at the Center for Astrophysics | Harvard & Smithsonian, Cambridge MA, USA . This image represents light being gathered via a prism onto an archival medium, in this case the "rosetta" stone (an abstraction of HITRAN) with an imprint of spectra, parameters etc.
Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify ...
Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in Joint Committee on Atomic and Molecular Physical Data (JCAMP) [86] (.dx) format and NMR spectra in Chemical Markup Language (.cml) format. Access to public domain spectral databases is available for IR, NMR, and UV/vis spectra.