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Tracking Equilibrium and Nonequilibrium Shifts in Data with TREND

机译:使用TREND追踪数据中的平衡和非平衡位移

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摘要

Principal component analysis (PCA) discovers patterns in multivariate data that include spectra, microscopy, and other biophysical measurements. Direct application of PCA to crowded spectra, images, and movies (without selecting peaks or features) was shown recently to identify their equilibrium or temporal changes. To enable the community to utilize these capabilities with a wide range of measurements, we have developed multiplatform software named TREND to Track Equilibrium and Nonequilibrium population shifts among two-dimensional Data frames. TREND can also carry this out by independent component analysis. We highlight a few examples of finding concurrent processes. TREND extracts dual phases of binding to two sites directly from the NMR spectra of the titrations. In a cardiac movie from magnetic resonance imaging, TREND resolves principal components (PCs) representing breathing and the cardiac cycle. TREND can also reconstruct the series of measurements from selected PCs, as illustrated for a biphasic, NMR-detected titration and the cardiac MRI movie. Fidelity of reconstruction of series of NMR spectra or images requires more PCs than needed to plot the largest population shifts. TREND reads spectra from many spectroscopies in the most common formats (JCAMP-DX and NMR) and multiple movie formats. The TREND package thus provides convenient tools to resolve the processes recorded by diverse biophysical methods.
机译:主成分分析(PCA)发现多元数据中的模式,包括光谱,显微镜检查和其他生物物理测量。最近显示了将PCA直接应用于拥挤的光谱,图像和电影(不选择峰或特征)以识别其平衡或时间变化。为了使社区能够利用这些功能进行广泛的测量,我们开发了名为TREND的多平台软件来跟踪二维数据帧之间的平衡和非平衡总体转移。 TREND还可以通过独立的组件分析来执行此操作。我们重点介绍一些查找并发流程的示例。 TREND直接从滴定的NMR谱图中提取与两个位点结合的双相。在磁共振成像的心脏电影中,TREND解析代表呼吸和心动周期的主要成分(PC)。 TREND还可以从选定的PC重建一系列测量结果,如双相,NMR检测的滴定和心脏MRI电影所示。保真度高的一系列NMR光谱或图像重建需要比绘制最大人口迁移所需的PC多的PC。 TREND从最常见的格式(JCAMP-DX和NMR)和多种电影格式的许多光谱中读取光谱。因此,TREND软件包提供了便捷的工具来解决由多种生物物理方法记录的过程。

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