DA_2DCHROM - Sample dataset

Supplementary materials for appliacation of DA_2DCHROM - data alignment <pre>https://doi.org/10.5281/zenodo.7040975</pre> Content: data – folder for raw data full_dataset_alignment – 100 graphical comparisons of randomly picked pairs from full dataset graph_results – graphical representation of obtained results metadata – results of midsteps in data alignment process data folder: Subfolder Sample_dataset contains 20 sample chromatograms, each processed for S/N 100, 300 and 500 level full_dataset_alignment: 100 graphical comparisons of randomly picked pairs from full dataset. The pairs are same for both algorithms. graph_results folder: To reduce the total size of Supplementary materials, only results for S/N level 500 are exported. Each subfolder (names of folder correspond with the names of algorithms used through the study) contains numerical (K-S test) and graphical representation of the alignment. In case of failed alignment (not enough anchor points in case of BiPACE2D for example), the graphs are left blank. metadata folder: merged_peaks folder Folder containing formated data with merged peaks (results of preprocessing part of data_alignment_chromatography_v1.4 script) ref_data folder Lists of manually exported referential peaks for each chromatogram. Input data for RI algorhitm. time_correction folder Each algorithm subfolder contains the result of data alignment itself. For each aligned chromatogram, there are 3 files – aligned chromatogram itself (.txt file with the most bytes), lists of detected anchor peaks (.txt with _anchors extension), and simple graphical check of alignment itself (.png)DA_2DCHROM数据对齐应用的补充材料 <pre>https://doi.org/10.5281/zenodo.7040975</pre> 内容如下： 1. data文件夹：用于存放原始数据（raw data）。其子文件夹Sample_dataset包含20份色谱图样本，每份均经过信噪比（Signal-to-Noise Ratio, S/N）100、300及500三个水平的处理。 2. full_dataset_alignment文件夹：包含从全数据集中随机选取的100对样本的图形化对比结果，且两组算法所用的对比样本对完全一致。 3. graph_results文件夹：用于展示所得结果的图形化形式。为缩减补充材料的总体积，本数据集仅导出信噪比（S/N）500水平下的结果。每个子文件夹（文件夹名称与本研究中使用的算法名称一一对应）均包含对齐结果的数值（K-S检验（Kolmogorov-Smirnov test））与图形化展示。若对齐失败（例如BiPACE2D算法的锚点不足），则对应图形将留空。 4. metadata文件夹：存放数据对齐流程各中间步骤的结果，其下包含三个子文件夹： - merged_peaks子文件夹：存放已完成峰合并的格式化数据，为data_alignment_chromatography_v1.4脚本预处理环节的输出结果。 - ref_data子文件夹：包含每份色谱图手动导出的参照峰列表，为RI算法的输入数据。 - time_correction子文件夹：每个算法子文件夹均包含数据对齐的原生结果。针对每份已对齐的色谱图，均包含3类文件：已对齐的色谱图本身（字节数最大的.txt文件）、检测到的锚峰列表（后缀为_anchors的.txt文件），以及对齐效果的简易图形校验文件（.png格式）