物质的红外光谱是其分子结构的反映，谱图中的吸收峰与分子中各基团的振动形式相对应。
1. 吸收峰----查表----基团(只需一张表)
2. 若是单纯物质--对照标准图谱
几种标准谱图: （1）萨特勒（Sadtler）标准红外光谱图
（2）Aldrich红外谱图库
（3）Sigma Fourier红外光谱图库
3. 查已发表相关的文献-----对照
4. 专家分析方法

The Aldrich/ACD Library of FT NMR Spectra is an electronic version of The Aldrich Library of 13C and 1H FT NMR Spectra that has been placed into the interface of ACD/NMR Manager. The library contains CNMR and HNMR spectra of 11,828 organic compounds as well as information about their physico-chemical properties. This version of the product is released in two levels: Standard and Pro.