Faculty of Physics, Havana University, Havana, Cuba.
Anal Chem. 2012 Aug 21;84(16):7052-6. doi: 10.1021/ac301296a. Epub 2012 Aug 8.
We derive a new efficient algorithm for the computation of the isotopic peak center-mass distribution of a molecule. With the use of Fourier transform techniques, the algorithm accurately computes the total abundance and average mass of all the isotopic species with the same number of nucleons. We evaluate the performance of the method with 10 benchmark proteins and other molecules; results are compared with BRAIN, a recently reported polynomial method. The new algorithm is comparable to BRAIN in accuracy and superior in terms of speed and memory, particularly for large molecules. An implementation of the algorithm is available for download.
我们推导出一种新的有效算法，用于计算分子的同位素峰质心分布。该算法利用傅里叶变换技术，精确计算具有相同核子数的所有同位素物种的总丰度和平均质量。我们使用 10 个基准蛋白质和其他分子评估了该方法的性能，并将结果与最近报道的多项式方法 BRAIN 进行了比较。新算法在准确性方面与 BRAIN 相当，在速度和内存方面具有优势，特别是对于大分子。该算法的实现可下载。
