Module example_data

This module contains example chromatograms for tutorials, as well as the datasets used for the publication.

To use the example data, you must first download it using:

python -m mocca2 --download-data

Alternatively, you can download the raw data manually from GitHub.

Example_1

mocca2.example_data.example_1(substract_blank: bool = True) → Chromatogram

Loads example chromatogram.

Key features are large peak at 2.4 min and three overlapping peaks around 1.5 min.

Example_2

mocca2.example_data.example_2(substract_blank: bool = True) → Chromatogram

Loads example chromatogram.

Rather complicated chromatogram with many peaks around 1.5 - 2.5 min, as well as strong peak at 0.2 min and broad peak at 3.5 min.

Example_3

mocca2.example_data.example_3(substract_blank: bool = True) → Chromatogram

Loads example chromatogram.

Simple chromatogram with 4 pure peaks in the first 1 minute.

Benzaldehyde

mocca2.example_data.benzaldehyde(substract_blank: bool = True) → Tuple[Chromatogram, Chromatogram]

Loads tutorial data published with the original MOCCA package, these contain 1mM and 0.5mM benzaldehyde respectively.

Knoevenagel_calibration

mocca2.example_data.knoevenagel_calibration(which: Literal['1', '2', 'both'] = 'both', substract_blank: bool = True) → DataFrame

Loads all chromatograms used for calibration curves in the Knoevenagel reaction, published in 10.1021/acscentsci.2c01042.

The columns are: - compound: compound name (ba, ome, nme2) - conc: concentration of the compound (in mM) - grad_len: gradient length (in minutes) - chromatogram: the chromatogram object

Knoevenagel

mocca2.example_data.knoevenagel(which: Literal['ba_ome', 'ba_ome_nme2'], substract_blank: bool = True) → DataFrame

Loads all chromatograms from Knoevenagel reaction with benzaldehyde, 4-methoxybenzaldehyde and optionally 4-(N,N-dimethyl)benzaldehyde, published in 10.1021/acscentsci.2c01042.

The columns are: - grad_len: gradient length (in minutes) - time: reaction time in minutes - chromatogram: the chromatogram object

Cyanation

mocca2.example_data.cyanation(substract_blank: bool = True) → Dict[str, Chromatogram | List[Chromatogram]]

Loads the chromatograms from the cyanation reaction, published in 10.1021/acscentsci.2c01042.

The entries are: - istd: chromatogram with just the internal standard - educt_1 and educt_2: standards of the starting material - product_1 and product_2: standards of the product - cn_source_a and cn_source_d: standards of the cyanation source a nad d (standards for other sources are not included) - reactions: list of 96 all reactions

Diterpene_esters

mocca2.example_data.diterpene_esters() → DataFrame

Loads the chromatograms of diterpene esters from data from 10.5281/zenodo.5412345.

The data includes both calibration chromatograms with known concentrations and samples with coffee extracts.

The columns are: - sample: sample name - KO, CO, KP, CP: known concentrations of the compounds - chromatogram: Data2D objects with chromatograms