CAJ | 학술논문

谱峰对齐是基于核磁共振的代谢组学数据预处理过程中的一个重要环节,谱峰对齐效果直接影响后续的多变量统计分析.提出了一种基于高斯平滑的谱峰对齐算法(GPA).算法通过调节高斯卷积函数的窗口大小,实现波谱信号的多尺度平滑,进而由粗到细、逐步实现波谱信号的谱峰对齐.真实的核磁共振波谱实验结果表明:GPA算法可以快速准确地实现谱峰对齐,且对齐后的波谱信号在平均相似度、后续统计模型的解释能力等综合性能上的表现明显优于相关优化解缠(COW)和多尺度谱峰对齐(MSPA)等常用谱峰对齐算法.
보봉대제시기우핵자공진적대사조학수거예처리과정중적일개중요배절,보봉대제효과직접영향후속적다변량통계분석.제출료일충기우고사평활적보봉대제산법(GPA).산법통과조절고사권적함수적창구대소,실현파보신호적다척도평활,진이유조도세、축보실현파보신호적보봉대제.진실적핵자공진파보실험결과표명:GPA산법가이쾌속준학지실현보봉대제,차대제후적파보신호재평균상사도、후속통계모형적해석능력등종합성능상적표현명현우우상관우화해전(COW)화다척도보봉대제(MSPA)등상용보봉대제산법.
@@@@Peak alignment is an important step during metabolomics data pretreatment process based on nucle?ar magnetic resonance (NMR) and its effect plays a direct role on subsequent multivariate statistical analysis. A peak alignment algorithm based on Gaussian smoothing (GPA) is presented. Spectrum signals can be smoothed on multiple scales by adjusting sizes of the windows of Gaussian convolution function . And peak alignment can be re?alized step by step from coarse to fine. The true experiment results of NMR spectrum show that peak alignment can be realized quickly and accurately by GPA algorithm. Comparing with common peak alignment algorithms such as correlation optimized warping (COW) and multi-scale peak alignment (MSPA), the aligned spectrum signals are su?perior at integrated performances such as average similarity and explanation performances of subsequent statistical models obviously.