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)