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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.
Structures, Names and Identifiers, Chemical and Physical Properties, Spectral Information, Related Records, Chemical Vendors, Pharmacology and Biochemistry, Use and Manufacturing, Safety and Hazards, Toxicity, Literature, Patents, Biomolecular Interactions and Pathways, Biological Test Results
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.
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.
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.
The SPC file format is a file format in which all kinds of spectroscopic data, including among others infrared spectra, Raman spectra and UV/VIS spectra. The format can be regarded as a database with records of variable length and each record stores a different kind of data (instrumental information, information on one spectrum of a dataset ...
The analysis of line intensity ratios is an important tool to obtain information about laboratory and space plasmas. In emission spectroscopy, the intensity of spectral lines can provide various information about the plasma (or gas) condition. It might be used to determine the temperature or density of the plasma. Since the measurement of an ...
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. For spectra recorded in the JASCO spectrometer, the resolution as well as the intervals was 0.5 cm −1.