Introducing an integral optimised warping (IOW) approach for achieving swift alignment of drifted chromatographic peaks: an optimisation of the correlation optimised warping (COW) technique†,Analytical Methods

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Introducing an integral optimised warping (IOW) approach for achieving swift alignment of drifted chromatographic peaks: an optimisation of the correlation optimised warping (COW) technique†
Analytical Methods ( IF 2.7 ) Pub Date : 2018-05-22 00:00:00 , DOI: 10.1039/c8ay00963e
Keshav Kumar _{1,

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Affiliation

The drift in the position of chromatographic peaks is an unavoidable problem that needs to be taken care of before subjecting them to any data analysis work packages. The correction is essential because each of these data analysis work packages compares the chromatograms at each retention time point. Thus, it is important that a peak if present in all chromatograms must appear at the same retention time point. Correlation optimised warping (COW) has found its place in various data analysis work packages as a pre-processing technique to correct the drift in the chromatographic peak position. However, it has a disadvantage that computationally it is demanding, laborious and time consuming; as a result it becomes the bottleneck for any work package. The present work addresses this issue by introducing a novel approach baptised as integral optimised warping (IOW) that makes the correction of the drift in the peak position a simple and swift process. IOW achieves this by reducing the ambiguity in selecting the reference chromatogram and synthesising the reference chromatogram mathematically using a Gaussian function. COW optimises the combination of segment length (m) and slack (t) parameters by maximizing the Pearson correlation (ρ) coefficient between the reference and the warped chromatogram. COW calculates the ρ values for every possible combination of m and t making it a computationally challenging task. The IOW algorithm reduces the computational time that is required to optimise m and t by a significant amount by introducing mathematical criteria that allow evaluation of the integral overlap between the reference and the warped chromatogram only if the overlap occurs in a specified region around the reference peak. The IOW algorithm also reduces the computational time significantly by allowing simultaneous alignment of a specific peak in all the chromatograms. The utility of IOW is successfully demonstrated using simulated as well as real life chromatograms.

中文翻译：

引入积分优化翘曲（IOW）方法以实现漂移色谱峰的快速对齐：相关优化翘曲（COW）技术的优化†

色谱峰位置的漂移是不可避免的问题，在对色谱峰进行任何数据分析工作包之前，必须要加以解决。校正是必不可少的，因为每个数据分析工作包都会比较每个保留时间点的色谱图。因此，重要的是一个峰（如果存在于所有色谱图中）必须出现在相同的保留时间点。相关优化翘曲（COW）已在各种数据分析工作包中找到了其位置，作为一种校正色谱峰位置漂移的预处理技术。但是，它的缺点是计算上要求高，费力且费时。结果，它成为任何工作包的瓶颈。本工作通过引入一种新颖的方法解决了这个问题，该方法受洗为整体优化翘曲（IOW），使校正峰值位置的漂移成为一个简单而迅速的过程。IOW通过降低选择参考色谱图的歧义性并使用高斯函数在数学上合成参考色谱图来实现此目的。COW优化了段长度的组合（m和slack（t）参数，这是通过最大化参考色谱图和弯曲色谱图之间的Pearson相关系数（ρ）来实现的。COW为m和t的每种可能组合计算ρ值，这使其成为一项计算难题。IOW算法减少了优化m和t所需的计算时间通过引入允许仅评估参考峰和翘曲色谱图之间的整体重叠的数学标准，来实现显着量的减少。IOW算法还允许同时对齐所有色谱图中的特定峰，从而显着减少了计算时间。使用模拟色谱图和实际色谱图成功地证明了IOW的实用性。

更新日期：2018-05-22

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