A solution to the 1D NMR alignment problem using an extended generalized fuzzy Hough transform and mode support

This paper approaches the problem of intersample peak correspondence in the context of later applying statistical data analysis techniques to 1D ¹H-nuclear magnetic resonance (NMR) data. Any data analysis methodology will fail to produce meaningful results if the analyzed data table is not synchronized, i.e., each analyzed variable frequency (Hz) does not originate from the same chemical source throughout the entire dataset. This is typically the case when dealing with NMR data from biological samples. In this paper, we present a new state of the art for solving this problem using the generalized fuzzy Hough transform (GFHT). This paper describes significant improvements since the method was introduced for NMR datasets of plasma in Csenki et al. (Anal Bioanal Chem 389:875-885, 15) and is now capable of synchronizing peaks from more complex datasets such as urine as well as plasma data. We present a novel way of globally modeling peak shifts using principal component analysis, a new algorithm for calculating the transform and an effective peak detection algorithm. The algorithm is applied to two real metabonomic ¹H-NMR datasets and the properties of the method are compared to bucketing. We implicitly prove that GFHT establishes the objectively true correspondence. Desirable features of the GFHT are: (1) intersample peak correspondence even if peaks change order on the frequency axis and (2) the method is symmetric with respect to the samples. Figure From chaos to order: heatmaps of a H-NMR spectral segment prior and post sorting on one peak position. Post sorting sample order reveals that peak positions exhibits distinctive patterns which are modeled by the GFHT to establish correspondence. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

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