<p>您可以<a href="http://pandas.pydata.org/pandas-docs/stable/generated/pandas.Series.map.html" rel="nofollow noreferrer">^{<cd1>}</a>列<code>Nucleus</code>,然后按<a href="http://pandas.pydata.org/pandas-docs/stable/generated/pandas.Series.sub.html" rel="nofollow noreferrer">^{<cd4>}</a>进行减法:</p>
<pre><code>REF_H = 30
REF_C = 180
d = {'C': REF_C, 'H':REF_H}
df['Delta'] = df.Nucleus.map(d).sub(df['Isotropic Shift'])
print (df)
Atom Number Nucleus Isotropic Shift Delta
0 0 1 C 49.3721 130.6279
1 1 2 C 52.9650 127.0350
2 2 3 C 36.3443 143.6557
3 3 4 C 50.8163 129.1837
4 4 5 C 50.0493 129.9507
5 5 6 C 49.7985 130.2015
6 6 7 H 24.0772 5.9228
7 7 8 H 23.7986 6.2014
8 8 9 H 24.2922 5.7078
9 9 10 H 24.1632 5.8368
10 10 11 H 24.1572 5.8428
11 11 12 C 102.9401 77.0599
</code></pre>