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The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data.
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 ACS Green Chemistry Institute: Solvents Principal components analysis of physical properties curated "Solvent Selection Tool". 272 [11 ...
Software from Wiley with applications for mass spectrometry including: spectral analysis, database searching (spectrum, structure, peak, property, MS Adaptive Search, etc.), processing, database building (MS or multiple techniques including IR, Raman, NMR, UV, Chromatograms), spectral subtraction, plus tools for reporting and ChemWindow ...
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
Paramagnetism diminishes the resolution of an NMR spectrum to the extent that coupling is rarely resolved. Nonetheless spectra of paramagnetic compounds provide insight into the bonding and structure of the sample. For example, the broadening of signals is compensated in part by the wide chemical shift range (often 200 ppm in 1 H NMR).
The site also contains an NMR-STAR template generator which produces formatted tables where NMR data can be entered. [14] NMR time-domain data is uploaded separately via ftp. [15] The BMRB encourages depositors to validate their NMR data before deposition, using one of the validation tools available at the BMRB site, to check for ...
Available spectra data and plots for: Infrared spectroscopy (IR) spectra. Fourier transform spectroscopy (FT-IR) [79] Raman spectroscopy (IR) [80] Nuclear magnetic resonance (NMR) spectra. 1 H chemical shifts [81] [82] and coupling constants (empirical) 13 C chemical shifts, [81] [82] Boltzmann averaged shifts, and 13 C DEPT spectra; 2D H vs H ...
JCAMP-DX are text-based file formats created by JCAMP for storing spectroscopic data. It started as a file format for Infrared spectroscopy. [1] It was later expanded to cover Nuclear magnetic resonance spectroscopy, [2] mass spectrometry, [3] electron magnetic resonance [4] and circular dichroism spectroscopy. [5]