一种质谱数据处理方法的扩充及程序化

在质谱分析稳定同位素标记化合物时,由于在某些标记物(特别是某一特定同位素的多标记物)上存在附加质子碎片,因而可导致测试误差增大。针对标记物中有多位标记的情况(如存在三、四、五、六位标记的分子),我们推导了多组实系数高次方程,求出实际标记的丰度;消除了附加质子碎片带来的误差。同时,将推导出的算法在PDP11/79计算机上用FORTRAN-77语言实现了程序化,使计算工作方便地进行。

The development and programming of a data analysis method for mass spectra

Generally, the isotope abundance of a compound labelled with stable isotopes can be calculated using Biemann's method. But there are some proton adducts mixed with the fragments of mass spectra, which make the error increase when calculating the isotope abundance. In order to decrease this error, we have developed the data analysis method of mass spectra to the molecules labelled with up to 4, 5, 6 or 7 deuterium atoms respectively. This method will eliminate the error caused by proton adducts and is very useful in the determination of compounds labelled with stable isotopes, especially amino acids labelled with 2H. A program is made by means of the Newton iteration method.