Archive for the ‘CDS Databases’ Category

DETHERM 2013 data updates

Thermophysical data from 2013 has now been added to theDETHERMdatabase.New data added from 2013 includes:

  • 4200个文学文档
  • 28,800数据表
  • 332,000数据行

DETHERM now contains data from over 100,000 literature documents, equating to over 8,000,000 data rows:

#文献 #DATA表 #DATA行
多特蒙德数据库(DDB) 75844 508465 5083431
电解液数据采集(ELDAR) 7665 46331 637449
热物理数据库(INFOTHERM) 15754 139846 1920628
FIZ化学柏林 2359 38590 286429
DECHEMA E.V. 6881 72728 504462
输运性质(LUCAS(德希/ FIZ章)) 232 1809 25068
溶解性数据库(CAPEC-SDB) 190 3123 5,584
108925 810892 8463051

Below is a breakdown of data from the多特蒙德数据库(DDB)present in DETHERM:

#文献 #DATA表 #DATA行
性能过剩
Heat Capacities of Mixtures (Excess heat capacities) 542 1,762 49,744
Excess Enthalpies 3,063 14,414 310,033
Mixture Densities (including Excess volumes) 6,152 25,257 672,115
相Equlibrium数据
Activity Coefficients at infinite dilutions (in mixtures) 59 827 9,277
Activity Coefficients at infinite dilutions (pure solvents) 1,139 27,963 71,023
Azeotropic data 1,926 36,402 53,703
Vapor-Liquid-Equilibria (electrolyte systems) 1,249 4,165 115,011
Gas Solubilities (electrolyte systems) 151 666 11,795
Salt solubilities (mainly in water) 5,682 24,130 235,873
Gas Solubilities (non-electrolytes) 1,810 11,850 93,694
Vapor-Liquid Equilibria (low boiling substances) 3,771 10,893 291,999
Liquid-Liquid Equilibria 3935 16338 218083
Solid-Liquid-Equilibria (mainly organic compounds) 5,614 36,869 372,016
Vapor-Liquid Equilibria (normal boiling substances) 6,904 18,535 481,675
Critical data of mixtures (critical lines) 786 2,735 19,031
Partition Coefficients (octanol-water) 514 8,335 11,398
其他
Viscosities, thermal conductivities, surface tensions and speeds of sound 2,782 10,700 346,751
Pure component properties 29,765 195,968 1,557,065
总(DDB) 75844 447809 4920286
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ChemSpider

ChemSpideris an online chemical structure database of over 29 million structures from more than 440数据源。ChemSpider builds on the collected sources by adding additional properties and data, and links back to original data sources.

ChemSpider can be searched by:

  • Name(琐碎,贸易,系统化)
  • 化学结构/子
  • 标识符(SMILES,INCHI)
  • 属性

ChemSpider SyntheticPagesis a free database of practical procedures for research workers in synthetic chemistry, written by chemists for chemists.Alongside the synthetic procedure you will find trouble-shooting tips, frequently encountered problems with syntheses and comments on repeatability and scalability.

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可用化学品目录

The可用化学品目录is an online database of commercially available chemicals that can be searched by structure.Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.

The Available Chemicals Directory gives information on:

  • 化学品供应商
  • 目录编号
  • 可供数量
  • 纯度
  • 价钱

A factsheet with more information about Available Chemicals Directory can be downloaded这里:

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Chemicalize

Chemicalizeis a public web resource which identifies chemical structures in webpages, pdf files and other text using ChemAxon’s Name to Structure parsing and indicates their prevalence.化学结构s mentioned can be downloaded as .mrv, InChI (.csv), .sdf, SMILES (.smi) or .name, and used as starting points for property calculations and further searches.

Chemicalize also make structure-based predictions:

  • IUPAC命名
  • Partioning数据
  • Microspecies
  • 质子化属性(第Ka,等电点)
  • 充电特性(极化性,电负性)
  • 几何分析:极性/分子表面积
  • 休克尔分析
  • 利平斯基分析

Watch an introductory webinar to Chemicalize这里

A factsheet with more information about Chemicalize can be downloaded这里:

Chemicalize fatsheet

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SPRESIweb

SPRESIwebis the online interface to the SPRESI structure and reaction database of 5.62 million compounds and 4.34 million reactions.Parameters that can be searched for include:

  • 化学结构
  • 化学反应
  • 书目信息
  • 反应条件/名称
  • 反应相似
  • 催化剂
  • 溶剂
  • 产量
  • 理化性质

The data searchable via SPRESIweb has been collected by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences in the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC) since 1974.

SPRESIweb allows the Synthesis Tree Searched to retrieve reaction trees to or from a given target molecule.A database of over 600 named reactions is also accessible via SPRESIweb, giving real-life experimental examples of classic literature reactions.

Watch an introductory webinar to InfoChem’s SPRESIweb这里

A factsheet with more information about SPRESIweb can be downloaded这里:

SPRESIweb

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ACD / I-Lab的

ACD / I-Lab的is an online structure-based prediction engine which calculates physicochemical properties and NMR spectral information.Databases of many properties and spectra can also be searched.

ACD / I-Lab的 allows the user to:

  • 预测和搜索NMR谱的数据库(1H,13C,15N,19F,31P)、化学变化和耦合常数
  • 预测 and search databases of physicochemical properties (logP, pKa, solubility)

预测ions are made using algorithms developed byACD/Labs, based on chemical structures entered by:

  • Searching the chemical dictionary of >36,000 names and >8,900 chemicals
  • Drawing into the I-Lab interface or pasting a structure from ACD/ChemSketch
  • Uploading a molecular structure file (.mol, .skc, .cdx, .sk2)
  • Typing or pasting a SMILES string

Updates to ACD/I-Lab have been implemented, improvements include:

  • Zooming feature for1H and13N NMR predicted and literature spectra
  • Reports exportable as PDFs
  • Image resizing in chemical structure
  • Searching of13C then1H NMR database
  • Copy and pasting

Watch an introductory video to ACD/I-Lab这里

A factsheet with more information about ACD/I-Lab can be downloaded这里:

ACD / I-Lab的

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Peter Scott announced as the Chair of the National Chemical Database Service Advisory Board

We are pleased to announceProfessor Peter Scottof the University of Warwick as the Chair of the National Chemical Database Service (NCDS) Advisory Board.The purpose of the Advisory Board is to oversee the management and use of the Service, in addition to reviewing performance and strategy.The Advisory Board consists of independent representatives from the UK chemistry research community, EPSRC and UK libraries.We are delighted to welcome Peter as the new Chair.

Professor Peter ScottFRSCis a Professor of Chemistry and Deputy Head of Faculty of Science at theUniversity of Warwick。Peter’sresearch interestslie in the field of metallo-organic chemistry.His group works on designing self-assembling chiral systems, and investigating their use for medical applications and as catalysts for enantioselective transformations of organic molecules.His group also synthesises and characterises molecular materials and polymers, and collaborates with biologists and material scientists.

Peter received his BSc at the University of Salford before completing his DPhil at the University of Oxford.在康斯坦茨和苏塞克斯大学博士后职位其次是他被任命为苏塞克斯大学的化学讲师。新利手机客户端彼得在1997年搬到了沃里克。

“What is the most exciting aspect of the National Chemical Database Service?”

如果RSC NCDS能够以这样的方式,使他们有用的化学家,而不仅仅是数据库专家集成数据的来源,那么它将化学科学研究创造,在其效用的阶跃变化。新利手机客户端这方面的一个很好的例子是ChemSpider从化学结构给我们,免费,与数据源的集成是大于部分的总和更大。作为合成化学家我也兴奋micropublication和经由机制,如现有的文献数据和协议的众包改进意见ChemSpider SyntheticPagesChemSpider Reactions。最后,如果RSC可以提供数据源,如整合领导英国和世界化学界新利手机客户端ELNs,那么这将是一个著名的成就。

“…and how does this relate to the future of the Service?”

该RSC已成立了愿景和战略,并推出了该计划。在这个核心,我是使用性和 - 从化学家和其他科学家在世界范围内的社区参与和贡献 - 重要的。我认为,在不远的将来,NCDS将由成员作为RSC一起出版,科学奖和活动的重要活动之一查看。

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CrystalWorks访问现已

我们非常高兴在达斯伯里,获得了CrystalWorks系统现已再次那些有现有登录到达斯伯里服务。我们正在努力增加对新用户和身份验证通过CDS门户访问,以便将很快上市。

目前CrystalWorks覆盖CDS和ICSD;CrystMet也将很快再次收录,我们希望。

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英国各地的化学品数据库服务活动 - 2013

The Chemical Database Service team will be visiting universities around the UK during the remainder of 2013, as part of theRSC UK Roadshows 2013

Do come and talk to us at the events, where we will be able to demonstrate theresources available和 answer any questions you may have.

曼彻斯特城市大学
2 October 寄存器
爱丁堡大学 28 October 寄存器
牛津大学 28 October 寄存器
利兹大学
14 November 寄存器
南安普敦大学 28 November
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Chemicalize研讨会

感谢您从ChemAxon有限公司安德拉什Stracz为呈现webinar讨论的可能性Chemicalize

Chemicalize是ChemAxon开发的公共网络资源,它使用名称解析结构来识别网页上和其他文本的化学结构。Chemicalize可以通过访问Chemical Database Service

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