通常所说的红外光谱 (Infrared Spectroscopy, IR)是指通过对被物质所吸收的红外射线进行分光，得到的红外吸收光谱。每种分子都有由其组成和结构决定的独有的红外吸收光谱，它是一种分子光谱。
NMR spectroscopy is certainly the analytical methodology that provides the most information about a molecule. Teaching and interpreting spectra may however be challenging. On this webpage we have compile many tools that allows to:
Predict 1D 1H NMR spectra
Predict 1D 13C NMR spectra
Predict COSY spectra
Predict HSQC / HMBC spectra
Simulated second order effect in 1H NMR spectra
Recreate (resurect) 1D NMR spectra from experimental in-line assignment
This website does not contain any database of NMR spectra but allows to predict easily 13C as well as 1H spectra
The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these. In addition, the bibliography can be searched by author name or combination of names. The database contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs. These data have been abstracted from over 12,000 papers with literature coverage through early 2000.
Rate constant records for a specified reaction are found by searching the Reaction Database. All rate constant records for that reaction are returned, with a link to "Details" on that record.
Each rate constant record contains the following information (as available):
Reactants and, if defined, reaction products;
Rate parameters: A, n, Ea/R, where k = A* (T/298)**n exp[-(Ea/R)/T], where T is the temperature in Kelvins;
Uncertainty in A, n, and Ea/R, if reported;
Temperature range of experiment or temperature range of validity of a review or theoretical paper;
Pressure range and bulk gas of the experiment;
Data type of the record (i.e., experimental, relative rate measurement, theoretical calculation, modeling result, etc.). If the result is a relative rate measurement, then the reaction to which the rate is relative is also given;
Experimental procedure, including separate fields for the description of the apparatus, the time resolution of the experiment, and the excitation technique. A majority of contemporary chemical kinetics methods are represented.
The Kinetics Database is being expanded to include other resources for the convenience of the users. Presently this includes direct links to the corresponding NIST WebBook page for all substances for which such a link is possible. This is indicated by underling and highlighting the species. The WebBook provides thermodynamic, spectral, and other data on the species. Note that the link to the WebBook is opened as a new frame in your browser.
The NDRL/NIST Solution Kinetics Database contains data on rate constants for solution-phase chemical reactions. The database is designed to be searched by reactants, products, solvents, or any combination of these. In addition, the bibliography may be searched by author name, title words, journal, page(s), and/or year. Present converage of the literature is throught early 1995.
The database presently contains 23,675 distinct records with a total of 29,141 rate constants. The database contains 156 unique solvents in which rate constant data are reported (this does not include mixtures of solvents). These data were gathered from 3920 unique data sources. The database contains more than 11,500 unique chemical species most of which have chemical formulae and CAS numbers. A database of more than 32,000 chemical names gives primary and alternate names for the compounds in the database.