Sadtler　Suite综合软件包

Sadtler Suite Software Package

结构与光谱是化学家所关心的重要内容， Ｓａｄｔｌｅｒ为此开发出 Ｓａｄｔｌｅｒ Ｓｕｉｔｅ综合软件包，实现结构与光谱的通联。本文分四节介绍 Ｓａｄｔｌｅｒ Ｓｕｉｔｅ的主要功能，内容包括： （１）红外光谱检索（ＳｅａｒｃｈＭａｓｔｅｒ），（２）红外光谱智能解释（ＩＲ Ｍｅｎｔｏｒ Ｐｒｏ），（３） ＣｈｅｍＷｉｎｄｏｗ Ｓｐｅｃｔｒｏｓｃｏｐｙ： １３Ｃ－ ＮＭＲ化学位移预测、质谱（ＭＳ）解释以及化学结构和反应装置的绘画，（４）立体结构化学与分子点群（ ＳｙｍＡｐｐｓ）。 Ｓａｄｔｌｅｒ Ｓｕｉｔｅ为化学家编写论文和演讲、分析谱学数据提供了方便、有利的工具，是科研和教学的好帮手。

Chemists have always had a requirement to work with both structures and spectra. They need tools to both interpret their data and then present their work to others. Sadtler Suite is the first software package specifically designed to address all of these needs. The main features of Sadtler Suite are introduced in this paper. Sadtler Suite includes: (1) Search Master, infrared (IR) search, (2) IR Mentor Pro, IR interpretation, (3) Chem Window Spectroscopy, including 13C NMR prediction, MS (Mass Spectra) tools, IR corrections, and chemical structure drawing, (4) SymApps, Stereochemistry with molecular point groups. The deduction from structure to spectra and from spectra to structure is demonstrated in this paper. Spectral data (IR, MS and NMR) are used for confirmation of a proposed structure in Sadtler Suite.