红外谱图数据库

红外谱图数据库是服务于化学化工研究和开发的信息系统，该数据库有5个关系型数据库表（谱图表，化合物名表，化合物结构表，峰值表，主索引表），包含的数据内容有全谱数据，峰位置，峰数目，化合物结构，化合物名称，化合物分子式，CAS 登录号，数据来源号，库登录号，结构分类号等。收录了大约160,000张红外谱图，通过特定格式转化的红外光谱文件以峰位检索，强峰检索，功能团检索以及组合检索，也可以通过化合物名称，化合物分子式检索，获取需要的化合物，主要包括其红外光谱图，物化性质以及CA登录号等信息。

The infrared spectrum database is an information system dedicated to research and development in chemistry and chemical engineering. It consists of five relational database tables: the spectrum table, compound name table, compound structure table, peak table, and master index table. The database includes full-spectrum data, peak positions, peak counts, compound structures, compound names, compound molecular formulas, CAS registry numbers, data source numbers, library accession numbers, structural classification numbers, and other relevant data. It contains approximately 160,000 infrared spectra. Infrared spectrum files converted using a specific format support retrieval via peak position, strong peak, functional group, and combined queries; users can also retrieve target compounds by their names or molecular formulas, and obtain associated information including their infrared spectra, physicochemical properties, and CA registry numbers.

搜集汇总

背景与挑战

背景概述

红外谱图数据库是一个包含约160,000张红外谱图的化学化工信息系统，支持多种检索方式，如峰位检索、强峰检索、功能团检索等，可用于获取化合物的红外光谱图及相关信息。