Zheng Qing-Xia, Fu Hai-Yan, Li He-Dong, Wang Bing, Peng Cui-Hua, Wang Sheng, Cai Jun-Lan, Liu Shao-Feng, Zhang Xiao-Bing, Yu Yong-Jie
Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou, 450001, China.
School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan, 430074, China.
Sci Rep. 2017 Mar 21;7(1):256. doi: 10.1038/s41598-017-00390-7.
Time shift among samples remains a significant challenge in data analysis, such as quality control of natural plant extracts and metabolic profiling analysis, because this phenomenon may lead to invalid conclusions. In this work, we propose a new time shift alignment method, namely, automatic time-shift alignment (ATSA), for complicated chromatographic data analysis. This technique comprised the following alignment stages: (1) automatic baseline correction and peak detection stage for providing useful chromatographic information; (2) preliminary alignment stage through adaptive segment partition to correct alignment for the entire chromatogram; and (3) precise alignment stage based on test chromatographic peak information to accurately align time shift. In ATSA, the chromatographic peak information of both reference and test samples can be completely employed for time-shift alignment to determine segment boundaries and avoid loss of information. ATSA was used to analyze a complicated chromatographic dataset. The obtained correlation coefficients among samples and data analysis efficiency indicated that the influences of time shift can be considerably reduced by ATSA; thus accurate conclusion could be obtained.
样本间的时间偏移在数据分析中仍然是一个重大挑战，比如在天然植物提取物的质量控制和代谢物谱分析中，因为这种现象可能会导致得出无效结论。在这项工作中，我们针对复杂的色谱数据分析提出了一种新的时间偏移对齐方法，即自动时间偏移对齐（ATSA）。该技术包括以下对齐阶段：（1）自动基线校正和峰检测阶段，用于提供有用的色谱信息；（2）通过自适应片段划分进行初步对齐阶段，以校正整个色谱图的对齐；（3）基于测试色谱峰信息的精确对齐阶段，以准确对齐时间偏移。在ATSA中，参考样本和测试样本的色谱峰信息都可以完全用于时间偏移对齐，以确定片段边界并避免信息丢失。使用ATSA分析了一个复杂的色谱数据集。样本间获得的相关系数和数据分析效率表明，ATSA可以显著降低时间偏移的影响；从而可以得出准确的结论。
