PINT: a software for integration of peak volumes and extraction of relaxation rates
PINT: a software for integration of peak volumes and extraction of relaxation rates
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DOI：
10.1007/s10858-013-9737-7
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发表时间：
2013-07-01
影响因子：
2.7
通讯作者：
Lundstrom, Patrik
中科院分区：
文献类型：
--
作者：
Ahlner, Alexandra;Carlsson, Mats;Lundstrom, Patrik
我们提出了软件峰值积分（PINT），旨在执行NMR谱峰的积分。该程序运行起来非常简单，但功能强大，足以处理复杂的光谱。通过将预定义的线形拟合到实验数据来整合峰，并且可以定制拟合以处理例如严重重叠的峰。结果可以直观地检查，这有助于线形拟合的系统优化。最后，积分峰体积可用于提取参数，如弛豫速率和有关低填充状态的信息。PINT的效用通过应用于酵母蛋白Abp1p的59个残基的SH3结构域和鼠EphB2的289个残基的激酶结构域来证明。
We present the software Peak INTegration (PINT), designed to perform integration of peaks in NMR spectra. The program is very simple to run, yet powerful enough to handle complicated spectra. Peaks are integrated by fitting predefined line shapes to experimental data and the fitting can be customized to deal with, for instance, heavily overlapped peaks. The results can be inspected visually, which facilitates systematic optimization of the line shape fitting. Finally, integrated peak volumes can be used to extract parameters such as relaxation rates and information about low populated states. The utility of PINT is demonstrated by applications to the 59 residue SH3 domain of the yeast protein Abp1p and the 289 residue kinase domain of murine EphB2.