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TopFD (Top-down mass spectral Feature Detection) is a software tool for top-down spectral deconvolution and a successor to MS-Deconv. It groups top-down spectral peaks into isotopomer envelopes and converts them to monoisotopic neutral masses. In addition, it extracts proteoform features from LC-MS or CE-MS data. Trans-Proteomic Pipeline (TPP)
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.
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
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. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
The Golm Metabolome Database (GMD) is a reference mass spectra library of biologically active metabolites quantified using gas chromatography (GC) coupled to mass spectrometry (MS). Free online search; offline use by subscription Golm Metabolome Database [67] Google Scholar: Multidisciplinary Free Google [68] HCI Bibliography: Human-computer ...
Learn how to download and install or uninstall the Desktop Gold software and if your computer meets the system requirements.
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.
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