化学品提纯方法检索
一、简介：本数据库涵盖了近4700多种化合物的物理性质和相应的提纯方法。
二、检索条件：游客，会员均可检索使用，没有限制。
三、检索结果：
用户可通过化合物英文名，英文别名，cas号，进行搜索，并提供化合物分类筛选功能。
四、适用人群：医药化工实验室工作者。可以使用本数据库轻松的找到相应化合物的提纯方法，物理性质等信息，并提供文献下载。
红外光谱图
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。
如果需要鉴别某个化合物，就需要与标准红外光谱进行对比、判断。
药智网红外光谱数据库系统收录了中国、英国、日本的药品标准图谱供大家在线查询、下载。
收录标准光谱图如下：
l药品红外光谱集第四卷(2010) ；
l药品红外光谱集第三卷(2005) ；
l药品红外光谱集第二卷(2000)；
l药品红外光谱集第一卷(1995)；
l药品红外光谱集(1990)；
l《英国药典》BP2009红外光谱集；
l《日本药局方十五版》JP15红外光谱集（英文）
l《日本药局方十六版》JP15红外光谱集(日文)
色谱图数据库
药智网色谱图数据库是药智网收集整理制作国内唯一的标准色谱图数据库，收载了大部份药品、药材、食品、化工产品的高效液相图谱、气相图谱和薄层色谱图，共计2万余条，都是由权威机构制作的标准图谱，具有重要的参考、学习价值。
当我们按质量标准做出一个产品的效液相图谱或气相图谱，如果不符合要求，或者有错误，那么我们就需要找一个权威的图谱来比对结果和试验参数，但长期以来却苦于无法以方便的途径找到，在本色谱图库中，您只想输入药品名称或关键词就可轻松查询到相关图谱。
NMRdb.org：核磁共振光谱数据库
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
毒理学数据库（Toxnet）
是美国国立医学图书馆的一组数据库的总称,其内容包括毒理学和有害化学物质及其相关领域的信息。目前,TOXNET共有HSDB,IRIS,GENE-TOX,CCRIS,TOXLINE,DART,ETIC,TRI和ChemIDplus 8个数据库
NIST Standard Reference Database 17：气相反应动力学数据库
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.
NIST Standard Reference Database 40：液相反应动力学数据库
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.
