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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.
NMR spectroscopy "BMRB". BRENDA Technical University of Braunschweig: enzymes ligands "BRENDA". Carotenoids Database carotenoids CA "Carotenoids". 1195 CCCBDB: Computational Chemistry Comparison and Benchmark DataBase National Institute of Standards and Technology: gas phase molecules "CCCDBD" 2069 CCRIS Chemical Carcinogenesis Research ...
The Spectral Database for Organic Compounds (SDBS) is developed and maintained by Japan's National Institute of Advanced Industrial Science and Technology. SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data.
Experimental databases: NMRShiftDB [88] – an open-source database of experimental 1 H and 13 C chemical shifts. Cambridge Structural Database (CSD) [89] - a large repository of small molecule organic and inorganic experimental crystal structures of about 600,000 entries. NIST database [30] of experimental IR and UV/vis spectra.
NIST Mass Spectral Search v.3.0 Commercial Program: This software contains the NIST/EPA/NIH Mass Spectral Library of electron ionization (EI) and the NIST Tandem Library of product-ion mass spectra in a searchable database. Additional features include the NIST MS Interpreter Program and AMDIS.
Fourier transform infrared spectroscopy (FTIR) [1] is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range.
A peptide spectral library is a curated, annotated and non-redundant collection/database of LC-MS/MS peptide spectra. One essential utility of a peptide spectral library is to serve as consensus templates supporting the identification of peptides and proteins based on the correlation between the templates with experimental spectra.