A COMPUTERIZED SPIN TRAPPING DATA BASE

计算机化自旋捕获数据库

• 批准号: 3755453
• 负责人: C F 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/3755453
• 关键词: chemical information system; chemical kinetics; chemical reaction; computer human interaction; computer program /software; free radicals; information retrieval; nitrobenzene; nitrone; nitroso compounds; nuclear magnetic resonance spectroscopy; personal computers; propane; sulfonate

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 package includes a user manual that lists all of the compiled information on spin trapping. Scientists who do not presently have access to a computer can still benefit from STDBII because all of the database entries are printed in the STDBII User Manual.

自旋捕获是一种强大而方便的技术， 自由基反应 其应用范围从临床 研究高能物理。 超过1500次引用该技术 在《化学文摘》上积累了很多。 STDBII，自旋捕获 数据库，已在IBM PC/AT和MacIntosh个人计算机上实现 电脑 该软件包没有“附加组件”。“该方案是 功能强大但用户友好;命令结构类似于 熟悉的1-2-3灯条菜单;搜索策略采用 示例查询（QBE）;任何字段的逻辑组合都是 使用AND、OR、NOR和EXCEPT完成。 目前，STDBII（4.5） 包含5，5-二甲基-1-吡咯啉-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）、亚硝基杜烯（ND）和3，5- 二溴亚硝基苯磺酸盐（DBNBS）。 其他不太受欢迎的数据 陷阱被包括在一个全部捕获的文件中。 目前，数据库文件有 超过2200个引用，超过9000个参数条目。 STDBII 文件包含以下信息：1）使用的自旋陷阱; 2）捕获的自由基; 3） 报告的超精细分裂; 4）溶剂; 5）g值（如报告）; 6）a 对自由基如何产生和观察的简洁描述; 7）完整的 书目数据 最新版本（STDBII，4.5）还包含动能 自旋捕获率的数据以及一个新的参数，NoH值 (the aN/aH）的比值，这已被证明是有用的识别 DMPO加合物。 STDBII可以帮助研究人员：1）识别自旋 加合物从有时独特的超精细分裂参数; 2）作为 一个关键的自旋捕获文献3）作为一个工具，以纠正出版 错误. STDBII现在可供内外的研究人员使用 NIEHS 该软件包包括一个用户手册，其中列出了所有已编译的 关于自旋捕获的信息。 科学家们目前还没有 访问计算机仍然可以受益于STDBII，因为所有 数据库条目打印在STDBII用户手册中。