Classes
peak_chops
Utility class for removing (chopping) unwanted spectral regions from NMR data.
Examples: >>> import pandas as pd >>> import numpy as np >>> ppm = np.linspace(10, 0, 1000) >>> spectra = pd.DataFrame(np.random.rand(10, 1000), columns=ppm) >>> chopper = metbit.nmr.peaks.peak_chops(spectra) >>> X_chopped, ppm_chopped = chopper.cut_peak(4.7, 5.0)
Methods
__init__(self, data: pd.DataFrame, ppm: list=None)
dataNMR spectra data maybe contain ppm as columnsppmlist of ppm (Can ignore this argument if columns of data is ppm)Examples: >>> import pandas as pd >>> import numpy as np >>> ppm = np.linspace(10, 0, 1000) >>> spectra = pd.DataFrame(np.random.rand(10, 1000), columns=ppm) >>> chopper = metbit.nmr.peaks.peak_chops(spectra) >>> chopper2 = metbit.nmr.peaks.peak_chops(spectra, ppm=list(ppm))
cut_peak(self, first_ppm: float, second_ppm: float)
Remove a spectral region between two ppm values.
Args:
first_ppmStart of the region to remove (ppm).second_ppmEnd of the region to remove (ppm).Returns:
tuple(X, ppm) where X is the trimmed DataFrame and ppm is theupdated list of chemical shift values.
Examples: >>> import pandas as pd >>> import numpy as np >>> ppm = np.linspace(10, 0, 1000) >>> spectra = pd.DataFrame(np.random.rand(10, 1000), columns=ppm) >>> chopper = metbit.nmr.peaks.peak_chops(spectra) >>> X_chopped, ppm_chopped = chopper.cut_peak(4.7, 5.0) >>> print(X_chopped.shape)