【名稱】ChemExper化學(xué)品目錄CDD (包括MSDS、5000張紅外譜圖）【資源簡介】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!【檢索途徑】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/【名稱】nmrdb.org (NMR譜圖數(shù)據(jù)庫及NMR譜圖預(yù)測)【資源簡介】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 developmentofstructure-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/【名稱】BioMagResBank (BMRB): 多肽、蛋白質(zhì)、核酸等的核磁共振數(shù)據(jù)存儲(chǔ)庫【資源簡介】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 (URLhttp://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.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 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/【名稱】NIST Chemistry WebBook【資源簡介】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 ofdiatomic 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.【檢索途徑】Formula NamePartial formulaCAS registry numberStructure basedIon energeticsVibrational and electronic spectraMolecular weightAuthor【地址】http://webbook.nist.gov/chemistry【名稱】粉末衍射模式數(shù)據(jù)庫Powbase (Powder Patterns Database)【資源簡介】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/【名稱】上海有機(jī)化學(xué)所:化學(xué)數(shù)據(jù)庫【資源簡介】上海有機(jī)化學(xué)研究所的化學(xué)專業(yè)數(shù)據(jù)庫由多個(gè)數(shù)據(jù)庫組成，注冊(cè)后可免費(fèi)使用?？蛇M(jìn)行化合物結(jié)構(gòu)檢索?；衔锝Y(jié)構(gòu)數(shù)據(jù)庫收錄了1,200,000多個(gè)化合物，多庫融合檢索平臺(tái)將多個(gè)不同類型，不同結(jié)構(gòu)，不同軟件支持的本地及異地?cái)?shù)據(jù)庫置于一個(gè)統(tǒng)一檢索平臺(tái)，使用戶可以同時(shí)從各個(gè)不同數(shù)據(jù)庫檢索信息，也可以只選擇一個(gè)數(shù)據(jù)庫進(jìn)行檢索。通過全結(jié)構(gòu)檢索，子結(jié)構(gòu)檢索以及模糊結(jié)構(gòu)檢索可查出目標(biāo)化合物的物化性質(zhì)，二維、三維結(jié)構(gòu)，紅外光譜圖，質(zhì)譜譜圖，相關(guān)參考文獻(xiàn)等?；瘜W(xué)反應(yīng)數(shù)據(jù)庫覆蓋了國內(nèi)外化學(xué)文獻(xiàn)中報(bào)道的大量化學(xué)反應(yīng)，檢索途徑為化學(xué)反應(yīng)物檢索，反應(yīng)產(chǎn)物檢索，反應(yīng)溶劑、催化劑檢索及組合檢索等，可獲取相關(guān)反應(yīng)信息及參考文獻(xiàn)等，對(duì)反應(yīng)機(jī)理研究，合成路線設(shè)計(jì)具有相當(dāng)參考意義。紅外譜圖數(shù)據(jù)庫收錄了大約220,000多個(gè)化合物，通過特定格式轉(zhuǎn)化的紅外光譜文件以峰位檢索，強(qiáng)峰檢索，功能團(tuán)檢索以及組合檢索，也可以通過化合物名稱，化合物分子式檢索，獲取需要的化合物，主要包括其紅外光譜圖，物化性質(zhì)以及CA登錄號(hào)等信息。質(zhì)譜譜圖數(shù)據(jù)庫收錄了大約12,000多個(gè)化合物，檢索途徑為質(zhì)荷比檢索，豐度檢索以及組合檢索，可獲取化合物質(zhì)譜譜圖，物化性質(zhì)等信息。藥物與天然產(chǎn)物數(shù)據(jù)庫覆蓋來自不同數(shù)據(jù)庫的藥物和天然產(chǎn)物信息資源，其中藥物信息1萬多條，主要是關(guān)于藥物的物化性質(zhì)、相關(guān)專利以及參考文獻(xiàn)，另外還包括13萬多個(gè)天然產(chǎn)物信息。中藥與有效成分?jǐn)?shù)據(jù)庫將數(shù)千年來中國傳統(tǒng)中醫(yī)的臨床實(shí)踐融合成一個(gè)內(nèi)涵豐富疾病用藥—中藥藥材—化合物性質(zhì)的多層次信息數(shù)據(jù)庫，其中包括了50,000余個(gè)處方，1,400多種疾病用藥?！镜刂贰縣ttp://202.127.145.134/scdb/【名稱】EPA spectral database【資源簡介】EPA Reference Absorbance SpectraThe 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 extractivestack 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. TheTEMP 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 forAnalysisof Gas Emissions . Refer to the FTIR TECHNOLOGY DEVELOPMENT Report for additional information regarding the these spectra.EPA Reference Spectra InterferogramsListed 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【名稱】美國標(biāo)準(zhǔn)與技術(shù)研究院NIST原子光譜數(shù)據(jù)庫(ASD)【資源簡介】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【名稱】小型光譜數(shù)據(jù)庫下載Optical Databases Download Page【資源簡介】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【名稱】ACD/Web Librarian環(huán)境下的色譜應(yīng)用數(shù)據(jù)庫【資源簡介】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/【名稱】Atomic Line List (原子吸收、發(fā)射性能數(shù)據(jù))【資源簡介】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/【名稱】ECDYbase (The Ecdysone Handbook)【資源簡介】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/【名稱】應(yīng)用化學(xué)數(shù)據(jù)庫【資源簡介】碳-13核磁共振波譜數(shù)據(jù)庫碳－13核磁共振波譜數(shù)據(jù)庫系統(tǒng)始建于1982年,它是國內(nèi)第一個(gè)比較大型的碳-13 NMR譜圖數(shù)據(jù)庫系統(tǒng)，主要用于有機(jī)化合物結(jié)構(gòu)的自動(dòng)解析。數(shù)據(jù)類型包括各類有機(jī)化合物的碳-13 NMR譜圖數(shù)據(jù),如天然產(chǎn)物,金屬有機(jī)化合物, 毒物等各類化合物。數(shù)據(jù)項(xiàng)包括化合物名稱、分子式、化合物重量、化學(xué)位移、多重性、實(shí)驗(yàn)條件、相關(guān)的文獻(xiàn)等。稀土萃取數(shù)據(jù)庫稀土萃取數(shù)據(jù)庫系統(tǒng)始建于1987年，主要用于稀土的分離。稀土萃取數(shù)據(jù)庫的主要數(shù)據(jù)類型為:中性磷類萃取劑；胺類萃取劑；羧酸類萃取劑；無機(jī)酸的萃取。數(shù)據(jù)項(xiàng)包括萃取劑名稱、分子式、被萃成分(金屬元素和無機(jī)酸)、極性項(xiàng)、稀釋劑、輔助配位體、參考文獻(xiàn)等。稀土物理化學(xué)性質(zhì)數(shù)據(jù)庫稀土物理化學(xué)性質(zhì)數(shù)據(jù)庫系統(tǒng)始建于1987年，主要用于與稀土相關(guān)的材料的研究與設(shè)計(jì)。數(shù)據(jù)庫中包括氧化物，鹵化合物，硫化合物，金屬間化合物等40余種化合物的熔點(diǎn)，沸點(diǎn)，生成熱，熵，焓等多種物理化學(xué)性質(zhì)。化合物活性數(shù)據(jù)庫化合物活性數(shù)據(jù)庫中包括化合物的CAS登錄號(hào)，化合物名稱，分子式，分子量，活性值等【地址】http://www.appchem.csdb.cn/【名稱】質(zhì)譜:Mass Spectrometry Database,American Academy of Forensic Sciences【資源簡介】This library is a "subset" of one that has been compiled over a period of many years by Dr. Graham Jones and colleagues in Edmonton, Alberta, Canada. Pure drug spectra, plus a few breakdown products and pure metabolite standards have been edited into a single library. The first version of this library contained about 1500 entries. A separate library of metabolites, endogenous compounds and artifacts is under construction, but may be 1-2 years from completion of the first draft (it's an incredibly time consuming process!!).【檢索途徑】The current library is aafsdrug.zip. Click on the file name to download. This file consists of the component files of this library, compressed with the utility pkzip, into a single "zip" file. This saves space and allows a shorter, easier download than if the individual uncompressed files were available. A list of entries can be downloaded separately as an MS Excel v. 4 spreadsheet file that can be viewed with most spreadsheet and many database programs.Software CompatibilityLibraries made available by the committee primarily designed to be compatible with HP 5970/71/72/73 series instruments that have PC-based DOS/WindowsChemStation operating systems. See the Software Compatibility page for a fuller discussion and the availability of libraries translated for other mass spectrometers.【地址】http://www.ualberta.ca/~gjones/mslib.htm【名稱】SweeT-DB (糖類化合物數(shù)據(jù)庫)【資源簡介】Sweet-DB includes about 50,000 carbank entriesmore than 22,000 carbohydrate structures15,000 publications about 1,000 pubilcations collected via Auto-Sweet-DBabout 10,000 spatial representations generated with sweet.【檢索途徑】SweeT-DB is the main glycosciences data base which allows glycoscientists to find important data for the compound of interest in a compact and well-structured representation. Currently, reference data taken from CarbBank, which is linked to the NCBI PubMed service, NMR data taken from Sugabase , theoretically calculated MS-spectra and 3D coordinates generated with SWEET-II can be retrieved for a given carbohydrate (sub)structure.Search is supported by formula, exact structure, author or fuzzy author, Fuzzy title, LinucsID, Classification, Composition and Peak Search, etc.【地址】http://www.dkfz-heidelberg.de/spec/sweetdb/http://www.dkfz-heidelberg.de/spec/sweetdb/【名稱】糖類(碳水化合物)拉曼譜圖庫SPECARB (Raman Spectra of Carbohydrates)【資源簡介】SPECARB is an experimental database containing Raman spectra of carbohydrates. It is intended to contain solid state Raman spectra of carbohydrates from the monomers and their derivatives to complex polysaccharides. Unless otherwise stated, the spectra are sampled on a Perkin Elmer System 2000 interferometer using a Nd:YAG laser. To obtain comparable spectra they will be recorded using the following parameters【地址】http://newton.foodsci.kvl.dk/users/engelsen/specarb/specarb.html【名稱】Elemental Data Index (元素的物理數(shù)據(jù))【資源簡介】The Elemental Data Index provides access to the holdings of NIST Physics Laboratory online data organized by element.【地址】http://physics.nist.gov/PhysReFDAta/Elements/cover.html【名稱】eCrystals - Southampton (晶體結(jié)構(gòu)數(shù)據(jù)共享庫)【資源簡介】The information contained within an entry in this archive is all the underlying data generated during the course of a structure determination from a single crystal x-ray diffraction experiment. This information is freely available and allows the reader to a) assess the validity of the dataset or b) repeat the experiment or c) use the data for further studies.An individual entry consists of three parts:Core bibliographic data, such as authors, affiliation and a number of chemical identifiers,Data collection parameters that allow the reader to assess at a glance certain aspects of the crystallographic dataset,Files available for download. These files are: visualisations of the raw data (.jpg), the raw data itself (.hkl), experimental conditions (.htm), outputs from stages of the structure determination (_xs.lst, _xl.lst & .res), the final structural result (.cif & .cml) and the validation report of the derived structure (_checkcif.htm).This archive is running on GNU EPrints open archive software, a freely distributable archive system available from software.eprints.org.【地址】http://ecrystals.int.chem.soton.ac.uk/【名稱】FTNMR Spectra in NUTSTM Format【資源簡介】The FTNMR FID archive (see below) lists a number of 13C, 1H, and APT free induction decay files in Nuts format (a Windows NMR off-line data processing program). Most of these files are also available on another page of the Archive in Felix for Windows format (another off-line NMR data processing program).Compounds are listed according to increasing carbon number. All the FIDs presently listed below were collected on a 300 MHz spectrometer at Pacific Lutheran University.【地址】http://rainier.chem.plu.edu/nutsform.html
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