Data handling

1. Load spectrum into Poky

• fo or File

  Open…

2. Load the peak list

• Navigate to the tab Experiments (the main panel)
• Clik on ⇥ icon to import the resonance list;
• rp or Peak | Peak list… - Load peak list…

  3. Read the intensities

• In the Spectrum Peaks window: Options…, check the box Data height

4. Export peak list with intensities

• In the same window, Save… to save the file.

5. Tidying up the file with pandas

path = '~/path/to/data' # set correctly

# Reading the data
import pandas as pd
df = pd.read_csv(path, header=0, index_col=None, sep='\s+')

# Restructuring 

df.drop(columns='Height', inplace=True)
df.rename({
    'Assignment': 'label',
    'Data': 'int',
    'w1': 'N',
    'w2': 'Hn',
    'w3': 'H'
}, axis=1, inplace=True)

df.insert(0, 'noe', df.label.apply(lambda s: s.split('-')[-1]))
df.insert(0, 'res', df.label.apply(lambda s: s.split('-')[0]))

df['noe_res'] = df.noe.apply(lambda s: s.split('H')[0])
df.loc[df.noe_res == '', 'noe_res'] = df.loc[df.noe_res == ''].res
df['noe_res'] = df.noe_res.str.strip('N')
df['res'] = df.res.str.strip('N')
df.drop(columns='label', inplace=True)