prenspire#

Here is the UML for the old implementation with EnSpireFiles class.

Note

It can export spectra, grouped by pH values for Cl titrations, or at Cl=0 for pH titrations, to ../Tables-v??.

example:

Usage: enspireconvert foo.csv foo-note (–out Table)

Warning

It was converting initial spectra like:

  • SpectraA 280 : 300 - 650

  • SpectraC 260 - (Max_A-20) : Max_A

  • SpectraB Max_C : (Max_C+20) - 650

UML#

class EnspireFile { #file: Path #verbose: int=0 +metadata: dict +measurements: {} +wells: [] _ini _fin _wells_platemap: list _platemap: export_measurements() } class ExpNote { #note_file: Path #verbose: int = 0 +wells: list +titrations: list[Titration] +build_titrations() } class Titration { #conc: Sequence[float] #data: dict[str, pd.DataFrame] #cl: str | None = None, #ph: str | None = None, +plot() +fit?() } Titration::conc *-- Titration::data : dataframe index Titration "*" --* "1" ExpNote::titrations : > build_titrations() EnspireFile "1" *-- "1" measurements : > extract_measurements() measurement "*" -* "1" measurements class measurements << (D,orchid) >> { "A": measurement "B": measurement ⋮ } class measurement << (D,orchid) >> { "metadata": {} "lambda": [] "A01": [y] . "H12": [y] }