【摘要】 质谱同位素丰度计算程序最重要应用之一,是提供含有多种同位素的过渡金属原子簇化合物、有机金属配位化合物及中等质量分子和高分子材料的鉴定和识别。本文运用直接对数法与对比法(改进对数法)进行程序设计。程序具有通用、灵活、快速的特点,只要输入化学式、元素数目、方案参数和阈值,即可快速输出丰富而复杂的质谱簇峰图。本程序用 FORTRANⅣ语言编写,在 PDP—11/70电子计算机上运行.更多还原

【Abstract】 The computer program for the calculation of isotopic abundence in a given chemical formula is useful for the identification and confirmation of transition -metal cluster compounds,organometallic and coordination compounds as well as middle-mass and polymeric material containing polyisotopic element.The program is devised by using the strightforward and modified logarithmic method.It is featured by its generality and flexibility as well as high-speed. After the chemical formula,the number of atoms of the element,the parame- teric plan and the threshold are inputted,the computer will immediately output rich and varied isotopic peak patterns.The program is written in FORTRAN Ⅳ and run on a PDP-11/70 computer.更多还原