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Anal Chim Acta. 2011 Oct 31;705(1-2):253-60. doi: 10.1016/j.aca.2011.06.022. Epub 2011 Jun 23.
Simulated and experimental data were used to measure the effectiveness of common interpolation techniques during chromatographic alignment of comprehensive two-dimensional liquid chromatography-diode array detector (LC×LC-DAD) data. Interpolation was used to generate a sufficient number of data points in the sampled first chromatographic dimension to allow for alignment of retention times from different injections. Five different interpolation methods, linear interpolation followed by cross correlation, piecewise cubic Hermite interpolating polynomial, cubic spline, Fourier zero-filling, and Gaussian fitting, were investigated. The fully aligned chromatograms, in both the first and second chromatographic dimensions, were analyzed by parallel factor analysis to determine the relative area for each peak in each injection. A calibration curve was generated for the simulated data set. The standard error of prediction and percent relative standard deviation were calculated for the simulated peak for each technique. The Gaussian fitting interpolation technique resulted in the lowest standard error of prediction and average relative standard deviation for the simulated data. However, upon applying the interpolation techniques to the experimental data, most of the interpolation methods were not found to produce statistically different relative peak areas from each other. While most of the techniques were not statistically different, the performance was improved relative to the PARAFAC results obtained when analyzing the unaligned data.
使用模拟和实验数据来衡量在综合二维液相色谱-二极管阵列检测器（LC×LC-DAD）数据的色谱对准过程中常用插值技术的有效性。插值用于在采样的第一色谱维度中生成足够数量的数据点，以允许不同进样的保留时间对准。研究了五种不同的插值方法，包括线性插值后进行互相关、分段三次 Hermite 插值多项式、三次样条、傅里叶零填充和高斯拟合。通过平行因子分析对完全对准的色谱图（第一和第二色谱维度）进行分析，以确定每个进样中每个峰的相对面积。为模拟数据集生成校准曲线。为每种技术的模拟峰计算预测标准误差和相对标准偏差。高斯拟合插值技术对模拟数据的预测标准误差和平均相对标准偏差最小。然而，在将插值技术应用于实验数据时，发现大多数插值方法彼此之间没有产生统计学上不同的相对峰面积。虽然大多数技术在统计学上没有差异，但与分析未对准数据时获得的 PARAFAC 结果相比，性能有所提高。
