Computerized Spin Trapping Data Base

计算机化自旋捕获数据库

• 批准号: 6535089
• 负责人: COLIN CHIGNELL
• 金额: --
• 依托单位: NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/6535089
• 关键词: Internet; adduct; chemical information system; chemical kinetics; chemical structure function; computer program /software; free radicals; personal computers; solvents

Spin trapping is a powerful and convenient technique for the study of free radical reactions. The breadth of applications ranges from clinical studies to high-energy physics. Over 1500 references to the technique have accumulated in Chemical Abstracts. STDBII, a spin trapping database, has been implemented on IBM PC/AT and MacIntosh personal computers. The package operates with no "add-ons." The program is powerful yet user-friendly; the command structure is similar to the familiar 1-2-3 light-bar menu; search strategy employs the method of Query-by-Example (QBE); logical combinations of any fields are accomplished by using AND, OR, NOR, and EXCEPT. Presently, STDBII (4.5) contains files for 5,5-dimethyl-1-pyrroline-N-oxide (DMPO), alpha-phenyl-N-tert-butyl nitrone (PBN), 2-methyl-2- nitrosopropane (MNP), alpha-(4-pyridyl-1-oxide)-N-tert-butyl nitrone (POBN), nitrosodurene (ND)and 3,5-dibromo-nitrosobenzene sulfonate (DBNBS). Data for other less popular traps are included in a catch-all file. Presently, the database files have more than 2200 references with over 9000 parameter entries. The STDBII files contain information on: 1) spin trap used; 2) radical trapped; 3) hyperfine splittings reported; 4) solvent; 5) g- value, if reported; 6) a terse description of how the radical was produced and observed; 7) full bibliographic data. The latest version (STDBII, 4.5) also contains kinetic data on spin trapping rates as well as a new parameter, the NoH value (the ratio of aN/ aH), which has proved useful for the identification of DMPO adducts. STDBII helps researchers: 1) in identification of spin adducts from the sometimes unique hyperfine splitting parameters; 2) as a key to the spin trapping literature 3) as a vehicle to correct published errors. STDBII is now available to researchers both inside and outside NIEHS. The STDBII program has been modified so that users can add their own data to the files. The spin trap database is now accessible via the Internet http://epr.niehs.nih.gov/stdb1.html

自旋俘获是研究自由基反应的一种强大而方便的技术。应用范围从临床研究到高能物理。在《化学文摘》中已经积累了1500多篇关于这项技术的参考文献。自旋俘获数据库STDBII已在IBM PC/AT和MacIntosh个人计算机上实现。该套餐的运行不带任何“附加组件”。该程序功能强大，界面友好；命令结构类似于人们熟悉的1-2-3灯条菜单；搜索策略采用按示例查询(QBE)的方法；任何字段的逻辑组合都通过使用AND、OR、NOR和EXCEPT来完成。目前，STDBII(4.5)包含5，5-二甲基-1-吡咯烷-N-氧化物(DMPO)、α-苯基-N-叔丁基硝酮(PBN)、2-甲基-2-亚硝基丙烷(MNP)、α-(4-吡啶-1-氧化物)-N-叔丁基硝酮(POBN)、亚硝烯(ND)和3，5-二溴亚硝基苯磺酸盐(DBNBS)的文件。其他不太受欢迎的陷阱的数据包括在一个全面的文件中。目前，数据库文件有2200多个引用，9000多个参数条目。STDBII文件包含以下信息：1)使用的自旋陷阱；2)自由基陷阱；3)报告的超精细分裂；4)溶剂；5)g值，如果报告的话；6)对自由基是如何产生和观察的简要描述；7)完整的书目数据。最新的版本(STDBII，4.5)还包含关于自旋捕获速率的动力学数据以及一个新的参数--NOH值(An/Ah值)，它已被证明对识别DMPO加合物很有用。STDBII帮助研究人员：1)从有时独特的超精细分裂参数中识别自旋加合物；2)作为自旋俘获文献的关键；3)作为纠正已发表的错误的工具。STDBII现在可供NIEHS内外的研究人员使用。修改了STDBII程序，以便用户可以将自己的数据添加到文件中。自旋陷阱数据库现在可以通过互联网http://epr.niehs.nih.gov/stdb1.html访问