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1、免费的谱图数据库 20 个 【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 f
2、ormula, IUPAC name, common name, CAS number, catalog number, substructure or physical characteristics 【地址】http:/www.chemexper.be/【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
3、 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 develop
4、ment 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. 【地址】http:/www.nmrdb.org/【名称】B
5、ioMagResBank (BMRB): 多肽、蛋白质、核酸等的核磁共振数据存储库 【资源简介】 IntroductionBioMagResBank (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
6、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 sit
7、e (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 Institu
8、tes 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
9、under grant 1 P41 LM05799. The current award for five years expires on 31 August 2004. AimsIn 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 i
10、n 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
11、, 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 Advisor
12、y 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. 【地址】http:/www.bmrb.wisc.edu/【名称】NIST Chemistry WebBook 【资源简介】 The November 1998 release of The NIST W
13、ebBook 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
14、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 wel
15、l 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 【地址】http:/webbook.nist.gov/chemistry【名称】粉末衍射模式数据库 PowBase (Powder Patterns Database) 【资源简介】 PowBase is a “minimum databa
16、se“ 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. 【地址】 http:/sdpd.univ-lem
