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[资源] 【原创分享】还求助么：免费的谱图数据库20个（亲自测试，全部有效）【无重复】

免费的谱图数据库20个，亲自测试，所有均为有效链接！好资源，迫切与各位虫分享，求别人不如求自己，呵呵，希望对各位有所帮助。利用好这些资源，估计论坛里会少很多求助的贴，也替版主分忧了。
本帖经过了将近3个小时的时间整理、验证、才最终发布的。希望各位虫友浏览本帖之后，能够回复评分。就算是一个

，让我知道您对本帖的关注，就是对我最大的鼓励！谢过。。。

好！不墨迹了，下面开始！！

【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
【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 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.
【地址】http://www.nmrdb.org/

【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】
Introduction

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.
【地址】http://www.bmrb.wisc.edu/

【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
【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 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.
【地址】 http://sdpd.univ-lemans.fr/powbase/

【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。
【地址】http://202.127.145.134/scdb/

【名称】EPA spectral database
【资源简介】
EPA Reference Absorbance Spectra
The Clean Air Act Amendments (CAAA) was published in November 1990. Title III of the Clean Air Act includes a list of 189 hazardous air pollutants (HAPS) for which test methods must be established. An extractive stack sampling method, using FTIR, has been developed for measuring HAPS. As one of the initial tasks in the project development, reference spectra were developed for as many of the HAPS as possible. Attached is a table which contains the quantitative reference spectral library as of June 1993. The table includes several columns of information for each file. The pathlength is the pathlength of the sample cell used to record that particular spectrum. The TEMP column is the temperature at which the compound was measured. Spectra were recorded for each compound at for at lease two different concentrations when possible. Duplicate spectra were recorded for every concentration for quality assurance purposes. The ASC column is the accepted standard concentration which was assigned b y the chemical standard. The ASC values should be used for data analysis. Duplicate samples were obtained for each concentration. These spectra were developed following the Protocol for Extrative FTIR for Analysis of Gas Emissions . Refer to the FTIR TECHNOLOGY DEVELOPMENT Report for additional information regarding the these spectra.
EPA Reference Spectra Interferograms
Listed are the interferograms from which the EPA Reference Absorbance Spectra were created. Single beam spectra can be created from these interferograms by using the FTPROC program avalible on this site. The Background Interferograms are those interferograms recorded while the absorption cell was evacuated. The Data Interferograms are those interferograms recorded with the analyte present in the absorption cell. The CTS Interferograms are those associated with the recording of the absorption of the Calibration Transfer Standard gas. For more information on the recording of the interferograms please see the report FTIR TECHNOLOGY DEVELOPMENT. The file naming convention used on the interferograms is the same used on the EPA Refernce Absorbance Spectra
【地址】http://www.epa.gov/ttn/emc/ftir/data.html

【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.
【地址】http://physics.nist.gov/cgi-bin/AtData/main_asd

【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)
【地址】http://www.acdlabs.com/download/db/uv_ir.html

【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
【地址】http://www2.acdlabs.com/ilab/

【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).
【地址】http://www.pa.uky.edu/~peter/atomic/

【名称】ECDYBASE (The Ecdysone Handbook)
【资源简介】
The " Ecdysone Handbook " was originally created by René Lafont and Ian D. Wilson and published in 1992 by the Chromatographic Society (Nottingham, U.K.). Its aim was to provide general data on all natural ecdysteroids described so far. Each data sheet contained (whenever available) spectroscopic (UV, IR, MS and NMR) and chromatographic data together with a few selected general references. As the ecdysteroid family continued to increase, a second enlarged edition was published in 1996, but the number of compounds is still growing (more than 300 compounds were described at the onset of year 2000).
Owing to the limited number of people interested by such a Handbook, a printed version is no longer justified, and moreover the problem of updating content was a major one. This led to the idea of developing a new concept, making a proper use of modern communication tools. A decision was taken to transform the Handbook in a database made freely available on the web to anyone interested in ecdysteroids.
【地址】http://ecdybase.org/

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