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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.
Peak range or other spectral characteristics — The user numerically enters data related to a spectra of an unknown compound. This data is used to for compounds which share the shifts within specified constraints. This allows users to locate the exact compound or molecules with similar functional groups. Spectra search — Software is used to ...
Biological Magnetic Resonance Data Bank University of Wisconsin biological molecules including ligands, cofactors, peptides, saccharides NMR spectroscopy "BMRB". BRENDA Technical University of Braunschweig: enzymes ligands "BRENDA". Carotenoids Database carotenoids CA "Carotenoids". 1195 CCCBDB: Computational Chemistry Comparison and Benchmark ...
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.
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
SIRIUS is a Java-based open-source software for the identification of small molecules from fragmentation mass spectrometry data without the use of spectral libraries. It combines the analysis of isotope patterns in MS1 spectra with the analysis of fragmentation patterns in MS2 spectra. SIRIUS is the umbrella application comprising CSI:FingerID ...
5 Spectral data. 6 References. ... Download QR code; Print/export Download as PDF; Printable version; ... "NIST Standard Reference Database". National Institute of ...
6 Spectral data. 7 References. ... Download QR code; Print/export Download as PDF; Printable version; ... "NIST Standard Reference Database". National Institute of ...