hplc-data-analysis 1.0.2

Tool for automatic analysis of multiple HPLC results

hplc_data_analysis

A Python tool to manage multiple HPLC qualitative tables and automatically split chemicals into functional groups.

An open-source Python tool that can automatically:

• handle multiple HPLC semi-quantitative data tables (obtained with different methods)
• duild a database of all identified compounds and their relevant properties using PubChemPy
• split each compound into its functional groups using a published fragmentation algorithm
• produce single file report, single replicate (intended as the sum of more methods applied to one vial), comprehensive multi-sample (average and deviation of replicates) reports and aggregated reports based on functional group mass fractions in the samples
• provides plotting capabilities

Naming convention for samples

To ensure the code handles replicates of the same sample correctly, names have to follow the convention: method_name-of-sample-with-dashes-only_replicatenumber (for now, method can either be 210 or 254, as the wavelenght analyzed using a UVvis detector

Examples that are correctly handled:

• 210_Bio-oil-foodwaste-250C_1
• 254_Bio-oil-foodwaste-250C_1
• 210_FW_2
• 254_FW_2

Examples of NON-ACCEPTABLE names are

• 210-bio_oil_1
• 254-FW1