This notebook demonstrates Automatic Phase Correction algorithms implemented for nmrglue. Two standard algorithms are implemented:
ACME algorithm by Chen Li et al. Journal of Magnetic Resonance 158 (2002) 164-168
Naive peak minima minimisation
The outputs for the two algorithms are shown below. Automatic Phase correction can be used through the addition of an autops function to the proc_base set alongside the algorithm name to employ for scoring of phase. Custom algorithms can be provided via the same parameter.
In [1]:
import nmrglue as ng
dic, data = ng.bruker.read("/Users/mxf793/Data/THPNH/Extract/1d/103/")
data = ng.bruker.remove_digital_filter(dic, data)
In [2]:
%matplotlib inline
In [3]:
import matplotlib.pyplot as plt
plt.figure(figsize=(10,4))
plt.plot(data)
Out[3]:
In [4]:
data_fft = ng.proc_base.fft(data)
plt.figure(figsize=(10,4))
plt.plot(data_fft)
Out[4]:
In [5]:
data_pc_pm = ng.proc_base.autops(data_fft,'peak_minima')
In [6]:
plt.figure(figsize=(10,4))
plt.plot(data_pc_pm)
Out[6]:
In [7]:
data_pc_acme = ng.proc_base.autops(data_fft,'acme')
In [8]:
plt.figure(figsize=(This post first appeared on Martin Fitzpatrick – Python Coder, Postgraduate, please read the originial post: here
