常用的谱图数据库汇总

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2020-05-20   环球过滤分离技术网   guolvfenlitech2


NO.1 名称：ChemExper化学品目录CDD (包括MSDS、5000张红外谱图）
资源简介：The database contains currently more than 70 000 chemicals, 16000 MSDS, 5000 IR spectra and more than 20 suppliers. It is the only chemical database that lets you SUBMIT your own data!
检索途径：You can find a chemical by its molecular formula, IUPAC name, common name, CAS number, catalog number, substructure or physical characteristics

网络地址：http://www.chemexper.be/


NO.2 名称：nmrdb.org (NMR谱图数据库及NMR谱图预测)
资源简介：This is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals.
This NMR predictor allows to predict the spectrum from the chemical structure based on Spinus (Structure-based Predictions In NUclear magnetic resonance Spectroscopy), which is an on-going project for the development of structure-based tools for fast prediction of NMR spectra developed by Gasteiger (http://www2.chemie.uni-erlangen.de/services/spinus/index.html). SPINUS - WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts.
网络地址：http://www.nmrdb.org/


NO.3 名称 BioMagResBank (BMRB): 多肽、蛋白质、核酸等的核磁共振数据存储库
资源简介：BioMagResBank (BMRB) is the publicly-accessible depository for NMR results from peptides, proteins, and nucleic acids recognized by the International Society of Magnetic Resonance and by the IUPAC-IUBMB-IUPAB Inter-Union Task Group on the Standardization of Data Bases of Protein and Nucleic Acid Structures Determined by NMR Spectroscopy. In addition, BMRB provides reference information and maintains a collection of NMR pulse sequences and computer software for biomolecular NMR. Access to data in BMRB is free directly from its web site (URL http://www.bmrb.wisc.edu) and ftp site (ftp.bmrb.wisc.edu) and will remain so as public funding permits. The concept of a biomolecular NMR data bank developed under a five-year research grant awarded to the University of Wisconsin-Madison from the National Library of Medicine, National Institutes of Health. This grant was phased out after that period, and a Request for Applications was issued by the NIH for future support of this activity. BMRB at t he University of Wisconsin-Madison won this competition, has been supported since 1 September 1996 by the National Library of Medicine, NIH under grant 1 P41 LM05799. The current award for five years expires on 31 August 2004.
Aims：In collaboration with the Protein Data Bank (PDB, Brookhaven National Laboratories) and Nucleic Acid Data Bank (NDB, Rutgers University), BMRB aims to develop into the collection site for structural NMR data in proteins and nucleic acids. Steps are being taken at BMRB to achieve this capability, which will include transmission of all relevant data to the PDB and NDB collections. In addition, BMRB has the goal of archiving NMR-specific data including assigned chemical shifts, J-couplings, relaxation rates, and chemical information derived from NMR investigations (for example, hydrogen exchange rates and pKa values). In developing these collections BMRB intends to be responsive to the needs and priorities of the scientific community. The operating policy at BMRB is monitored and shaped by its Advisory Board which meets once each year to review progress and set priorities. The Advisory Board is composed of representatives from laboratories that originate and/or use data within the BMRB p urview.
网络地址：http://www.bmrb.wisc.edu/


NO.4 名称：NIST Chemistry WebBook
资源简介：The November 1998 release of The NIST WebBook is the fifth edition of the NIST Chemistry WebBook. It contains thermochemical data for over 5000 organic and small inorganic compounds, reaction thermochemistry data for over 8000 reactions, IR spectra for over 5000 compounds, mass spectra for over 10,000 compounds, electronic / vibrational spectra for over 3000 compounds, constants of diatomic molecules (spectroscopic data) for over 600 compounds, Ion energetics data for over 14,000 compounds, and thermophysical property data for 16 fluids There are many avenues for searching the database. Structures are given for most species, as well as common and commercial names.
检索途径：
Formula Name
Partial formula
CAS registry number
Structure based
Ion energetics
Vibrational and electronic spectra
Molecular weight
Author
网站地址：http://webbook.nist.gov/chemis
NO.5 名称：粉末衍射模式数据库PowBase (Powder Patterns Database)
资源简介：
PowBase is a "minimum database" of constant wavelength powder patterns. The data files (zipped) contain either a CIF file or a .dat file (the latter can be viewed by WinPLOTR, option INSTRM=0).
The search output produces entry numbers with hyperlink to the raw data (zipped files), the formula, wavelength, a comment, and a reference with email address. Some pertinent hyperlinks may be added, and also a VRML 3D view, sometimes。
网站地址： http://sdpd.univ-lemans.fr/powbase/

NO.6 名称：上海有机化学所:化学数据库
资源简介：上海有机化学研究所的化学专业数据库由多个数据库组成，注册后可免费使用。可进行化合物结构检索。
化合物结构数据库：收录了1,200,000多个化合物，多库融合检索平台将多个不同类型，不同结构，不同软件支持的本地及异地数据库置于一个统一检索平台，使用户可以同时从各个不同数据库检索信息，也可以只选择一个数据库进行检索。通过全结构检索，子结构检索以及模糊结构检索可查出目标化合物的物化性质，二维、三维结构，红外光谱图，质谱谱图，相关参考文献等。
化学反应数据库：覆盖了国内外化学文献中报道的大量化学反应，检索途径为化学反应物检索，反应产物检索，反应溶剂、催化剂检索及组合检索等，可获取相关反应信息及参考文献等，对反应机理研究，合成路线设计具有相当参考意义。
红外谱图数据库 ：收录了大约220,000多个化合物，通过特定格式转化的红外光谱文件以峰位检索，强峰检索，功能团检索以及组合检索，也可以通过化合物名称，化合物分子式检索，获取需要的化合物，主要包括其红外光谱图，物化性质以及CA登录号等信息。
质谱谱图数据库：收录了大约12,000多个化合物，检索途径为质荷比检索，丰度检索以及组合检索，可获取化合物质谱谱图，物化性质等信息。
药物与天然产物数据库 ：覆盖来自不同数据库的药物和天然产物信息资源，其中药物信息1万多条，主要是关于药物的物化性质、相关专利以及参考文献，另外还包括13万多个天然产物信息。
中药与有效成分数据库 ：将数千年来中国传统中医的临床实践融合成一个内涵丰富疾病用药—中药药材—化合物性质的多层次信息数据库，其中包括了50,000余个处方，1,400多种疾病用药。
网站地址：http://202.127.145.134/scdb/

NO.7 名称：美国标准与技术研究院NIST原子光谱数据库(ASD)
资源简介：The Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions of 99 elements and energy levels of 52 elements. ASD contains data on about 900 spectra from about 1 ? (?ngstr?ms) to 200 μm (micrometers), with about 70,000 energy levels and 91,000 lines, 40,000 of which have transition probabilities listed. The most current NIST-evaluated data associated with each transition are integrated under a single listing.
网站地址：http://physics.nist.gov/cgi-bin/AtData/main_asd

NO.8 名称：小型光谱数据库下载Optical Databases Download Page
资源简介：Here you will find collections of spectra, each contained in SpecManager databases for optical spectroscopy.
Ludmila Tumanova's collection of quantitative IR (13 entries) and FT-IR (2 entries)
网站地址：http://www.acdlabs.com/download/db/uv_ir.html

NO.9 名称：ACD/Web Librarian环境下的色谱应用数据库
资源简介：The Public Chromatography Applications Database under ACD/Web Librarian contains applications provided by Agilent, Alltech, Eprogen (Eichrom), GL Sciences, Hamilton, Argonaut (Jones Chromatography), Polymer Laboratories, and Regis. The database can be searched by numerous chromatographic parameters, as well as by structure, substructure, and structural similarity. For example, if you work with a novel compound, you will be able to retrieve chromatographic applications that were successfully used to separate compounds with similar chemical structures. This structure-based search capability, combined with the high quality of data and total number of applications (1830 HPLC/GC separations), has proven to be an invaluable resource for chromatographers facing the challenge of new method development.
It's a FREE Service, but you must register first at I-Lab
网站地址：http://www2.acdlabs.com/ilab/

NO.10 名称：Atomic Line List (原子吸收、发射性能数据)
资源简介：This is a compilation of approximately 923,000 allowed, intercombination and forbidden atomic transitions with wavelengths in the range from 0.5 ? to 1000 μm. It's primary intention is to allow the identification of observed atomic absorption or emission features. The wavelengths in this list are all calculated from the difference between the energy of the upper and lower level of the transition. No attempt has been made to include observed wavelengths. Most of the atomic energy level data have been taken from the Atomic Spectra Database provided by the National Institute of Standards and Technology (NIST).
网站地址：http://www.pa.uky.edu/~peter/atomic/

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