DA_2DCHROM - Sample dataset

Supplementary materials for appliacation of DA_2DCHROM - data alignment https://doi.org/10.5281/zenodo.7040975 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)