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Refactor data handling #59

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Tracked by #70
hechth opened this issue Aug 6, 2021 · 1 comment · Fixed by #116
Closed
Tracked by #70

Refactor data handling #59

hechth opened this issue Aug 6, 2021 · 1 comment · Fixed by #116
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wontfix This will not be worked on

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@hechth
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hechth commented Aug 6, 2021

The data handling system could be improved by introducing an internal data representation that handles the data internally as a dataframe and obtains data from readers and exports data using writers. This would allow import and export to use different formats (read from csv, export to msp) and would limit the low-level implementation details such as the presence of keywords etc. to the reader and writer implementations.

# Example
reader = MatchMSReader(".../data.msp", "minutes")
query = Data(reader)

# Access data stored in pandas.Dataframe column "retention_indices" via property
query.retention_indices

# Write data to csv
writer = PandasWriter("output.csv")
query.export(writer)
@hechth hechth added the enhancement New feature or request label Aug 6, 2021
@hechth
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hechth commented Oct 30, 2021

This could also get substantially easier when matchms/matchms#10 is closed, because simply the spectrum metadata can be used for this, without the spectral data itself, so the internal data format could be purely based on pandas.

@hechth hechth mentioned this issue Oct 30, 2021
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@hechth hechth added this to the Release v0.4 milestone Oct 30, 2021
@hechth hechth added wontfix This will not be worked on and removed enhancement New feature or request labels Jan 27, 2022
@hechth hechth removed this from the Release v0.4 milestone Jan 3, 2024
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