药物分析信息检索.ppt

1、,药物分析信息检索1 中国药品检验,中国药品生物制品检定所,质量公告,药品信息,药品检验,药品不良反应,标准物质,2、Sadtler(萨特勒)数据库是全球公认的化合物红外光谱权威数据库，广泛用于化合物的定性分析。 Sadtler(萨特勒)红外光谱数据库共计20多万张，其中凝聚相纯化合物标准红外光谱库8万多张，气相纯化合物标准红外光谱库9350张。按化合物类型农业化学，粘合剂，多元醇，表面活性剂，聚合物，高聚物裂解产物，Georgia犯罪库，增塑剂，食品添加剂，阻燃剂，脂肪与蜡，润滑剂 ，涂层化学，纺织纤维，溶剂，中间体，矿物与粘土，有机金属，石油化工，处方药物，高聚物添加剂，药物，橡胶化学，淄

2、体，高聚物ATR，水处理化合物，染料与颜料，无机物。,在Sadtler(萨特勒)红外光谱数据库中进行全光谱检索、峰表检索、化合物名称、分子量、分子式、CAS登记号、熔点、沸点等物性检索。能直接检索下列FT-IR仪器公司的未知红外光谱： Bio-Rad(*.spc,*.bsp), Bomem(*.a0l), Bruker OPUS(*.*), Galactic/Grams(*.spc，*.fir) Jeol(*.wsf), Jasco(*.jws,*.jld), JCAMP(*.dx,*.jdx) Mattson(*.ras,*.abs), Nicolet(*.spa), PE(*.sp), S

3、himadzu(*.irs), Spectacle(*.irs), Sadtler(*.irf),http:/www.bio-,将化合物的名称和检索结果用E-MAIL发送至ftir2000SINA.COM, 或FTIRMICROCHEM.ORG.CN,对方把所要的图谱发给用户。,3、ATOMIC SPECTRA DATABASE原子光谱数据库/cgi-bin/AtData/main_asd由美国国家标准局（NIST）建立。需安装相应软件。,主页,内容,The Atomic Spectra Database (ASD) contains data fo

4、r atom and ion transitions, and energy levels. Lines are included for the first 99elements in the periodic table. Classified lines with transition probabilities are included for most ionization stages of H to Ni (Z=1 to 28); comprehensive wavelength lists of observed lines for all stages of Mg, Al,

5、S, Sc, plus OII and NeI, are incorporated with relative intensities. Also, the prominent lines (unclassified) of up to the first five stages are included for Cu to Es (Z=29 to 99). Energy level data are included for all stages of H to Kr (Z=1 to 36), Mo (Z=42), plus up to the first five stages of th

6、e lanthanide rare earths (Z=57 to 71). The energy level tables also contain ionization limits. ASD contains data on about 950 spectra, with about 72,000 lines from 1 to 20,000angstroms in wavelength, plus about 66,000 energy levels. Except where noted, the data have been critically evaluated by NIST

7、.,For Z=1 to 28, wavelengths, transition-probabilities, relative intensities, and energy levels are integrated, so that all the available information for a given transition is incorporated under a single listing. The wavelengths are derived from these energies unless more precise observed values are

8、 available.,The contents of ASD are limited to data which have been critically compiled by NIST, or, in the case of those energy levels compiled by R.L. Kelly, published in the Journal of Physical and Chemical Reference Data for NIST. In this sense we include only NIST Standard Reference Data. In th

9、e case of transition probabilities, for example, this means that the listed values are estimated by NIST to have the accuracies assigned to each transition. In the case of energies and wavelengths, the critically evaluated accuracies are implied by the number of significant figures.,Thus all the dat

10、a in ASD are of known or estimated accuracy. In some cases, this limitation to NIST-evaluated data means that the data do not reflect the most current or accurate values, because NIST evaluations have not been performed sufficiently recently to include them. For example, the NIST transition probabil

11、ities for H through B and F through Ne were published in 1966, and Na through Ca were published in 1969. These data are presently being newly evaluated and extended by roughly an order of magnitude. Also, the energy levels and wavelengths are being evaluated for H through Ne, plus Cl and Ar.,其它资源,中科院科学数字图书馆,12、NIST Chemistry WebBook,Benzoic acid, 2-(acetyloxy)-Formula: C9H8O4 Molecular weight: 180.16 IUPAC International Chemical Identifer: InChI=1/C9H8O4/c1-6