python激光光谱一元线性定标

研究生研究LIBS了，开始恶补光学知识，老师安排我通过python进行数据单变量定标曲线，主要是用一元线性拟合曲线，同时画误差棒。
#导入函数库
import matplotlib.pylab as plt
import numpy as np
import pandas as pd
import math
from  sklearn.metrics import mean_squared_error,r2_score

#绘制误差棒图
plt.figure(1)
#将数据导入
df = pd.read_excel("E:/pycharm/dingbiao/test.xlsx")
df_biaozhun = pd.read_excel("E:/pycharm/dingbiao/铝青铜标准含量表.xlsx")
#导入最小值、最大值

#df['min_idx']=df.idxmin(axis=1)
df['min_val']=df.min(axis=1)
df['max_val']=df.max(axis=1)
df['avg']=(df['min_val']+df['max_val'])/2
#df['max_idx']=df.idxmax(axis=1)
#print(df['avg'])
df_result = pd.concat([df, df_biaozhun['Fe']], axis=1, join='outer', ignore_index=False)
#print(df_result)

obs_min=df_result['min_val']
obs_max=df_result['max_val']
#print(obs_min)
#obs_min,obs_max = np.loadtxt('obs_syn_amp_mean.dat', usecols=(8,9), unpack=True)
#导入x以及平均值
x=df_biaozhun['Fe']
obs_mean = df['avg']
#设置errorbar的大小
yerr = np.zeros([6,len(obs_mean)])
yerr[0,:] = obs_mean - obs_min
yerr[1,:] = obs_max - obs_mean
print(yerr)
x_ = np.array(x)
obs_mean_ = np.array(obs_mean)
#绘制errorbar
plt.errorbar(x_,obs_mean_,yerr=yerr[0,:],ecolor='k',elinewidth=0.5,marker='s',mfc='orange',\
   mec='k',mew=1,ms=10,alpha=1,capsize=6,capthick=3,linestyle="none",label="Observation")
# 设置坐标轴及图例显示信息
plt.xlabel(r"concentration $(wt.\%)$", fontsize=15)
plt.ylabel(r"intensity $(a.u.)$", fontsize=15)
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.legend(fontsize=15)
# 将图片保存在当前目录
fig = plt.gcf()
fig.set_size_inches(12, 10)
fig.savefig('fe.png', dpi=500)
#plt.close()


#准备数据
p=df_result
#读取20行数据
#p1=p.head(20)

y=obs_mean_
# 平均值
x_mean = np.mean(x_)
y_mean = np.mean(y)
#x（或y）列的总数（即n）
xsize = x.size
zi=((x-x_mean)*(y-y_mean)).sum()
mu=((x-x_mean)*(x-x_mean)).sum()
n=((y-y_mean)*(y-y_mean)).sum()
# 参数a b
a = zi / mu
b = y_mean - a * x_mean
#相关系数R的平方
m=((zi/math.sqrt(mu*n))**2)

# 这里对参数保留4位有效数字
a = np.around(a,decimals=4)
b = np.around(b,decimals=4)
m = np.around(m,decimals=4)
print(f'回归线方程:y = {a}x +({b})')
print(f'R方为{m}')
#借助第三方库skleran画出拟合曲线
y1 = a*x + b
plt.scatter(x,y)
#plt.plot(x,y1,c='r')
plt.plot(x, y, c = 'm', lw = 3., label = 'sin(x)')
#s=str(m)
#plt.text(6, 0, s,va='baseline')

fig = plt.gcf()
fig.set_size_inches(12, 10)
fig.savefig('fe2.png', dpi=500)