拉曼光谱数据处理（基线矫正和平滑滤波）及python实现

基线矫正

基线矫正常用的是AirPLS，详情请见 

https://doi.org/10.1002/jrs.2500

工具包导入

import numpy as np
from scipy.sparse import csc_matrix, eye, diags
from scipy.sparse.linalg import spsolve

代码

def WhittakerSmooth(x, w, lambda_, differences=1):
    X = np.matrix(x)
    m = X.size
    E = eye(m, format='csc')
    for i in range(differences):
        E = E[1:] - E[:-1]  # numpy.diff() does not work with sparse matrix. This is a workaround.
    W = diags(w, 0, shape=(m, m))
    A = csc_matrix(W + (lambda_ * E.T * E))
    B = csc_matrix(W * X.T)
    background = spsolve(A, B)
    return np.array(background)
def airPLS(x, lambda_=2, porder=1, itermax=15):
    m = x.shape[0]
    w = np.ones(m)
    for i in range(1, itermax + 1):
        z = WhittakerSmooth(x, w, lambda_, porder)
        d = x - z
        dssn = np.abs(d[d < 0].sum())
        if (dssn < 0.001 * (abs(x)).sum() or i == itermax):
            if (i == itermax): print('WARING max iteration reached!')
            break
        w[d >= 0] = 0  # d>0 means that this point is part of a peak峰值, so its weight is set to 0 in order to ignore it
        w[d < 0] = np.exp(i * np.abs(d[d < 0]) / dssn)
        w[0] = np.exp(i * (d[d < 0]).max() / dssn)
        w[-1] = w[0]
    return z
def AirPLS(data):
    for item in range(data.shape[0]):
        data[item]=data[item]-airPLS(data[item])
    return data

效果展示

矫正前

data_AirPlS=AirPLS(data)
plt.plot(data_AirPlS[0])
plt.show()

平滑滤波

代码

from scipy import signal
def SG(data):
    return signal.savgol_filter(data,20, 2)

效果展示

​
data_SG=SG(data_a)
plt.plot(data_SG[0])
plt.show()