python数据处理3: 光谱曲线的洛伦兹函数拟合

目标

光谱曲线拟合，采用洛伦兹函数。
继python数据处理2: 拟合数据、整合数据、导出数据的一个应用。

软件

OriginPro 8.5
Anaconda3 + Spyder 3.3.6 + Python 3.7.4

理论

为什么原子光谱线具有宽度？https://www.zhihu.com/question/59484318
高斯分布+柯西-洛伦兹分布+三种光谱线型函数（洛伦兹线型函数+多普勒[高斯]线型函数+vogit 线型函数）https://blog.csdn.net/Gou_Hailong/article/details/105761432

公式

洛伦兹函数

$$y=y_0+\frac{2A}{\pi }\frac{w}{4\ast (x-x_c{)}^2+w^2}$$

Origin拟合

Analsysis>>Fitting>>Nonlinear Cuver Fit>>Peak function>>Lorentz

Python拟合

代码

import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

def Lorentz(x,y0,A,xc,w):
    y = y0 + (2*A/np.pi)*(w/(4*(x-xc)**2 + w**2))
    return y


fileName = 'data.csv'
data = pd.read_csv(fileName)

x = data['x']
y = data['y']

fig, ax = plt.subplots()
ax.plot(x,y,'o')

p,c = curve_fit(Lorentz, x, y,
                p0=[-100,500,427.5,0.1],absolute_sigma=True)
y0,A,xc,w=p

xfit = np.linspace(x.min(),x.max(),100)
yfit = Lorentz(xfit,y0,A,xc,w)

ax.plot(xfit,yfit,'-')

print('y0,A,xc,w:')
print(y0,A,xc,w)
print('y0,A,xc,w: standard error')
print(np.sqrt(np.diag(c)))

拟合效果

输出

y0,A,xc,w:
-96.63499195846272 645.4678298613572 427.4514687215421 0.1322134848839823
y0,A,xc,w: standard error
[1.01581504e+00 6.69016313e-01 2.91213859e-05 1.35725434e-04]

关于数据初始化

可以参考Origin的初始化算法。
https://www.chem.pku.edu.cn/resim/docs/2019-09/20190924213619569426.pdf
https://www.originlab.com/doc/en/OriginC/ref/peak_pos\

总结

–

获得peak位置 $x_c$和半峰宽 $w$

参考

光谱曲线的洛伦兹函数拟合
http://muchong.com/t-8968688-1
numpy.linspace使用详解
https://blog.csdn.net/You_are_my_dream/article/details/53493752
利用scipy.optimize.curve_fit对函数进行拟合
https://blog.csdn.net/jason_cuijiahui/article/details/87211889
markdown中插入图片怎么定义图片的大小或比例？
https://www.zhihu.com/question/23378396

data

data.csv

x,y
427.256,450.7287
427.327,385.4204
427.398,1831.3
427.469,2785.1
427.54,1106.8
427.611,221.6083
427.682,132.2139