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从磁共振中轻松获得结合等温线和时间过程。

Binding Isotherms and Time Courses Readily from Magnetic Resonance.

机构信息

Department of Biochemistry, University of Missouri , 117 Schweitzer Hall, Columbia, Missouri 65211, United States.

出版信息

Anal Chem. 2016 Aug 16;88(16):8172-8. doi: 10.1021/acs.analchem.6b01918. Epub 2016 Aug 5.

Abstract

Evidence is presented that binding isotherms, simple or biphasic, can be extracted directly from noninterpreted, complex 2D NMR spectra using principal component analysis (PCA) to reveal the largest trend(s) across the series. This approach renders peak picking unnecessary for tracking population changes. In 1:1 binding, the first principal component captures the binding isotherm from NMR-detected titrations in fast, slow, and even intermediate and mixed exchange regimes, as illustrated for phospholigand associations with proteins. Although the sigmoidal shifts and line broadening of intermediate exchange distorts binding isotherms constructed conventionally, applying PCA directly to these spectra along with Pareto scaling overcomes the distortion. Applying PCA to time-domain NMR data also yields binding isotherms from titrations in fast or slow exchange. The algorithm readily extracts from magnetic resonance imaging movie time courses such as breathing and heart rate in chest imaging. Similarly, two-step binding processes detected by NMR are easily captured by principal components 1 and 2. PCA obviates the customary focus on specific peaks or regions of images. Applying it directly to a series of complex data will easily delineate binding isotherms, equilibrium shifts, and time courses of reactions or fluctuations.

摘要

有证据表明,结合等温线,无论是简单的还是双相的,都可以直接从未经解释的复杂 2D NMR 光谱中提取出来,使用主成分分析(PCA)来揭示整个系列中的最大趋势。这种方法使得跟踪种群变化不需要进行峰提取。在 1:1 结合中,第一主成分可以从 NMR 检测的滴定中捕获结合等温线,包括快速、缓慢甚至中间和混合交换区域,如图所示,用于磷配体与蛋白质的结合。尽管中间交换的正弦曲线移动和线宽变宽会使传统方法构建的结合等温线失真,但直接将 PCA 应用于这些光谱,并结合 Pareto 缩放,可以克服这种失真。将 PCA 应用于时域 NMR 数据也可以从快速或缓慢交换的滴定中获得结合等温线。该算法可以轻松从磁共振成像电影时间序列中提取数据,例如胸部成像中的呼吸和心率。同样,通过 NMR 检测到的两步结合过程也可以很容易地被第一和第二主成分捕获。PCA 避免了对特定峰或图像区域的通常关注。将其直接应用于一系列复杂数据,可以轻松描绘出结合等温线、平衡位移以及反应或波动的时间过程。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6d71/4989247/f77befea668f/ac-2016-019185_0002.jpg

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