Inferring lifetime distributions from kinetics by maximizing entropy using a bootstrapped model

被引:81
作者
Steinbach, PJ [1 ]
机构
[1] NIH, Ctr Informat Technol, Ctr Mol Modelling, Bethesda, MD 20892 USA
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2002年 / 42卷 / 06期
关键词
Data processing - Entropy - Iterative methods - Signal to noise ratio;
D O I
10.1021/ci025551i
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A bootstrapped model is used to improve the lifetime distribution recovered using the maximum entropy method from kinetics that involves overlapping exponential and distributed phases. The model defaulted to in the limit of low signal-to-noise is iteratively derived from the data to counter the tendency of regularization methods to over-smooth sharp features while under-smoothing broad ones, Upon each revision, some of the lifetime distribution is focused and the rest is blurred. This differential blurring can produce distributions that are virtually free of artifacts. The change in the result obtained upon a reasonable change in the default model provides a useful measure of the uncertainty in the lifetime distribution. In particular. the widths of peaks may not be well determined.
引用
收藏
页码:1476 / 1478
页数:3
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