I've been trying to fit the amplitude, frequency and phase of a sine curve given some generated two dimensional toy data. (Code at the end)
To get estimates for the three parameters, I first perform an FFT. I use the values from the FFT as initial guesses for the actual frequency and phase and then fit for them (row by row). I wrote my code such that I input which bin of the FFT I want the frequency to be in, so I can check if the fitting is working well. But there's some pretty strange behaviour. If my input bin is say 3.1 (a non integral bin, so the FFT won't give me the right frequency) then the fit works wonderfully. But if the input bin is 3 (so the FFT outputs the exact frequency) then my fit fails, and I'm trying to understand why.
Here's the output when I give the input bins (in the X and Y direction) as 3.0 and 2.1 respectively:
(The plot on the right is data - fit)
Here's the output when I give the input bins as 3.0 and 2.0:
Question: Why does the non linear fit fail when I input the exact frequency of the curve?
Code:
#! /usr/bin/python
# For the purposes of this code, it's easier to think of the X-Y axes as transposed,
# so the X axis is vertical and the Y axis is horizontal
import numpy as np
import matplotlib.pyplot as plt
import scipy.optimize as optimize
import itertools
import sys
PI = np.pi
# Function which accepts paramters to define a sin curve
# Used for the non linear fit
def sineFit(t, a, f, p):
return a * np.sin(2.0 * PI * f*t + p)
xSize = 18
ySize = 60
npt = xSize * ySize
# Get frequency bin from user input
xFreq = float(sys.argv[1])
yFreq = float(sys.argv[2])
xPeriod = xSize/xFreq
yPeriod = ySize/yFreq
# arrays should be defined here
# Generate the 2D sine curve
for jj in range (0, xSize):
for ii in range(0, ySize):
sineGen[jj, ii] = np.cos(2.0*PI*(ii/xPeriod + jj/yPeriod))
# Compute 2dim FFT as well as freq bins along each axis
fftData = np.fft.fft2(sineGen)
fftMean = np.mean(fftData)
fftRMS = np.std(fftData)
xFreqArr = np.fft.fftfreq(fftData.shape[1]) # Frequency bins along x
yFreqArr = np.fft.fftfreq(fftData.shape[0]) # Frequency bins along y
# Find peak of FFT, and position of peak
maxVal = np.amax(np.abs(fftData))
maxPos = np.where(np.abs(fftData) == maxVal)
# Iterate through peaks in the FFT
# For this example, number of loops will always be only one
prevPhase = -1000
for col, row in itertools.izip(maxPos[0], maxPos[1]):
# Initial guesses for fit parameters from FFT
init_phase = np.angle(fftData[col,row])
init_amp = 2.0 * maxVal/npt
init_freqY = yFreqArr[col]
init_freqX = xFreqArr[row]
cntr = 0
if prevPhase == -1000:
prevPhase = init_phase
guess = [init_amp, init_freqX, prevPhase]
# Fit each row of the 2D sine curve independently
for rr in sineGen:
(amp, freq, phs), pcov = optimize.curve_fit(sineFit, xDat, rr, guess)
# xDat is an linspace array, containing a list of numbers from 0 to xSize-1
# Subtract fit from original data and plot
fitData = sineFit(xDat, amp, freq, phs)
sub1 = rr - fitData
# Plot
fig1 = plt.figure()
ax1 = fig1.add_subplot(121)
p1, = ax1.plot(rr, 'g')
p2, = ax1.plot(fitData, 'b')
plt.legend([p1,p2], ["data", "fit"])
ax2 = fig1.add_subplot(122)
p3, = ax2.plot(sub1)
plt.legend([p3], ['residual1'])
fig1.tight_layout()
plt.show()
cntr += 1
prevPhase = phs # Update guess for phase of sine curve
I've tried to distill the important parts of your question into this answer.
First of all, try fitting a single block of data, not an array. Once you are confident that your model is sufficient you can move on.
Your fit is only going to be as good as your model, if you move on to something not "sine"-like you'll need to adjust accordingly.
Fitting is an "art", in that the initial conditions can greatly change the convergence of the error function. In addition there may be more than one minima in your fits, so you often have to worry about the uniqueness of your proposed solution.
While you were on the right track with your FFT idea, I think your implementation wasn't quite correct. The code below should be a great toy system. It generates random data of the type f(x) = a0*sin(a1*x+a2). Sometimes a random initial guess will work, sometimes it will fail spectacularly. However, using the FFT guess for the frequency the convergence should always work for this system. An example output:
import numpy as np
import pylab as plt
import scipy.optimize as optimize
# This is your target function
def sineFit(t, (a, f, p)):
return a * np.sin(2.0*np.pi*f*t + p)
# This is our "error" function
def err_func(p0, X, Y, target_function):
err = ((Y - target_function(X, p0))**2).sum()
return err
# Try out different parameters, sometimes the random guess works
# sometimes it fails. The FFT solution should always work for this problem
inital_args = np.random.random(3)
X = np.linspace(0, 10, 1000)
Y = sineFit(X, inital_args)
# Use a random inital guess
inital_guess = np.random.random(3)
# Fit
sol = optimize.fmin(err_func, inital_guess, args=(X,Y,sineFit))
# Plot the fit
Y2 = sineFit(X, sol)
plt.figure(figsize=(15,10))
plt.subplot(211)
plt.title("Random Inital Guess: Final Parameters: %s"%sol)
plt.plot(X,Y)
plt.plot(X,Y2,'r',alpha=.5,lw=10)
# Use an improved "fft" guess for the frequency
# this will be the max in k-space
timestep = X[1]-X[0]
guess_k = np.argmax( np.fft.rfft(Y) )
guess_f = np.fft.fftfreq(X.size, timestep)[guess_k]
inital_guess[1] = guess_f
# Guess the amplitiude by taking the max of the absolute values
inital_guess[0] = np.abs(Y).max()
sol = optimize.fmin(err_func, inital_guess, args=(X,Y,sineFit))
Y2 = sineFit(X, sol)
plt.subplot(212)
plt.title("FFT Guess : Final Parameters: %s"%sol)
plt.plot(X,Y)
plt.plot(X,Y2,'r',alpha=.5,lw=10)
plt.show()
The problem is due to a bad initial guess of the phase, not the frequency. While cycling through the rows of genSine (inner loop) you use the fit result of the previous line as initial guess for the next row which does not work always. If you determine the phase from an fft of the current row and use that as initial guess the fit will succeed.
You could change the inner loop as follows:
for n,rr in enumerate(sineGen):
fftx = np.fft.fft(rr)
fftx = fftx[:len(fftx)/2]
idx = np.argmax(np.abs(fftx))
init_phase = np.angle(fftx[idx])
print fftx[idx], init_phase
...
Also you need to change
def sineFit(t, a, f, p):
return a * np.sin(2.0 * np.pi * f*t + p)
to
def sineFit(t, a, f, p):
return a * np.cos(2.0 * np.pi * f*t + p)
since phase=0 means that the imaginary part of the fft is zero and thus the function is cosine like.
Btw. your sample above is still lacking definitions of sineGen and xDat.
Without understanding much of your code, according to http://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.curve_fit.html:
(amp2, freq2, phs2), pcov = optimize.curve_fit(sineFit, tDat,
sub1, guess2)
should become:
(amp2, freq2, phs2), pcov = optimize.curve_fit(sineFit, tDat,
sub1, p0=guess2)
Assuming that tDat and sub1 are x and y, that should do the trick. But, once again, it is quite difficult to understand such a complex code with so many interlinked variables and no comments at all. A code should always be build from bottom up, meaning that you don't do a loop of fits when a single one is not working, you don't add noise until the code works to fit the non-noisy examples... Good luck!
By "nothing fancy" I meant something like removing EVERYTHING that is not related with the fit, and doing a simplified mock example such as:
import numpy as np
import scipy.optimize as optimize
def sineFit(t, a, f, p):
return a * np.sin(2.0 * np.pi * f*t + p)
# Create array of x and y with given parameters
x = np.asarray(range(100))
y = sineFit(x, 1, 0.05, 0)
# Give a guess and fit, printing result of the fitted values
guess = [1., 0.05, 0.]
print optimize.curve_fit(sineFit, x, y, guess)[0]
The result of this is exactly the answer:
[1. 0.05 0.]
But if you change guess not too much, just enough:
# Give a guess and fit, printing result of the fitted values
guess = [1., 0.06, 0.]
print optimize.curve_fit(sineFit, x, y, guess)[0]
the result gives absurdly wrong numbers:
[ 0.00823701 0.06391323 -1.20382787]
Can you explain this behavior?
You can use curve_fit with a series of trigonometric functions, usually very robust and ajustable to the precision that you need just by increasing the number of terms... here is an example:
from scipy import sin, cos, linspace
def f(x, a0,s1,s2,s3,s4,s5,s6,s7,s8,s9,s10,s11,s12,
c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,c11,c12):
return a0 + s1*sin(1*x) + c1*cos(1*x) \
+ s2*sin(2*x) + c2*cos(2*x) \
+ s3*sin(3*x) + c3*cos(3*x) \
+ s4*sin(4*x) + c4*cos(4*x) \
+ s5*sin(5*x) + c5*cos(5*x) \
+ s6*sin(6*x) + c6*cos(6*x) \
+ s7*sin(7*x) + c7*cos(7*x) \
+ s8*sin(8*x) + c8*cos(8*x) \
+ s9*sin(9*x) + c9*cos(9*x) \
+ s10*sin(9*x) + c10*cos(9*x) \
+ s11*sin(9*x) + c11*cos(9*x) \
+ s12*sin(9*x) + c12*cos(9*x)
from scipy.optimize import curve_fit
pi/2. / (x.max() - x.min())
x_norm *= norm_factor
popt, pcov = curve_fit(f, x_norm, y)
x_fit = linspace(x_norm.min(), x_norm.max(), 1000)
y_fit = f(x_fit, *popt)
plt.plot( x_fit/x_norm, y_fit )
Related
I am trying to fit some data using scipy.optimize.curve_fit. I have read the documentation and also this StackOverflow post, but neither seem to answer my question.
I have some data which is simple, 2D data which looks approximately like a trig function. I want to fit it with a general trig function
using scipy.
My approach is as follows:
from __future__ import division
import numpy as np
from scipy.optimize import curve_fit
#Load the data
data = np.loadtxt('example_data.txt')
t = data[:,0]
y = data[:,1]
#define the function to fit
def func_cos(t,A,omega,dphi,C):
# A is the amplitude, omega the frequency, dphi and C the horizontal/vertical shifts
return A*np.cos(omega*t + dphi) + C
#do a scipy fit
popt, pcov = curve_fit(func_cos, t,y)
#Plot fit data and original data
fig = plt.figure(figsize=(14,10))
ax1 = plt.subplot2grid((1,1), (0,0))
ax1.plot(t,y)
ax1.plot(t,func_cos(t,*popt))
This outputs:
where blue is the data orange is the fit. Clearly I am doing something wrong. Any pointers?
If no values are provided for initial guess of the parameters p0 then a value of 1 is assumed for each of them. From the docs:
p0 : array_like, optional
Initial guess for the parameters (length N). If None, then the initial values will all be 1 (if the number of parameters for the function can be determined using introspection, otherwise a ValueError is raised).
Since your data has very large x-values and very small y-values an initial guess of 1 is far from the actual solution and hence the optimizer does not converge. You can help the optimizer by providing suitable initial parameter values that can be guessed / approximated from the data:
Amplitude: A = (y.max() - y.min()) / 2
Offset: C = (y.max() + y.min()) / 2
Frequency: Here we can estimate the number of zero crossing by multiplying consecutive y-values and check which products are smaller than zero. This number divided by the total x-range gives the frequency and in order to get it in units of pi we can multiply that number by pi: y_shifted = y - offset; oemga = np.pi * np.sum(y_shifted[:-1] * y_shifted[1:] < 0) / (t.max() - t.min())
Phase shift: can be set to zero, dphi = 0
So in summary, the following initial parameter guess can be used:
offset = (y.max() + y.min()) / 2
y_shifted = y - offset
p0 = (
(y.max() - y.min()) / 2,
np.pi * np.sum(y_shifted[:-1] * y_shifted[1:] < 0) / (t.max() - t.min()),
0,
offset
)
popt, pcov = curve_fit(func_cos, t, y, p0=p0)
Which gives me the following fit function:
I am trying to apply an exponential fit to my data to determine the point at which the value drops by 1/e. When plotted, the fit seems to favor smaller values and does not portray the true relationship.
import numpy as np
import matplotlib
matplotlib.use("TkAgg") # need to set the TkAgg backend explicitly otherwise it introduced a low-level error
from matplotlib import pyplot as plt
import scipy as sc
def autoCorrelation(sample, longTime, temp, plotTau = False ):
# compute empirical autocovariance with lag tau averaged over time longTime
sample.takeTimeStep(timesteps=1500) # 1500 timesteps to let sample reach equilibrium
M = np.zeros(longTime)
for tau in range(longTime):
M[tau] = sample.calcMagnetisation()
sample.takeTimeStep()
M_ave = np.average(M) #time - average
M = (M - M_ave)
autocorrelation = np.correlate(M, M, mode='full')
autocorrelation /= autocorrelation.max() # normalise such that max autocorrelation is 1
autocorrelationArray = autocorrelation[int(len(autocorrelation)/2):]
x = np.arange(0, len(autocorrelationArray), 1)
# apply exponential fit
def exponenial(x, a, b):
return a * np.exp(-b * x)
popt, pcov = curve_fit(exponenial, x, np.absolute(autocorrelationArray)) # array, 2d array
yy = exponenial(x, *popt)
plt.plot(x, np.absolute(autocorrelationArray), 'o', x, yy)
plt.title('Exponential Fit of Magnetisation Autocorrelation against Time for Temperature = ' + str(T) + ' J/k')
plt.xlabel('Time / Number of Iterations ')
plt.ylabel('Magnetisation Autocorrelation')
plt.show()
# prints tau_e value b from exponential a * np.exp(-b * x)
print('tau_e is ' + str(1/popt[1])) # units converted to time steps by taking reciprocal
if __name__ == '__main__':
#plot autocorrelation against time
longTime = 100
temp = [1, 2, 2.3, 2.6, 3, 4]
for T in temp:
magnet = Ising(30, T) # (N, temp)
autoCorrelation(magnet, longTime, temp)
Note: Ising is a class in another .py file containing the functions takeTimeStep and calcMagnetisation.
Expect greater values of tau_e
I was trying to implement a Radial Basis Function in Python and Numpy as describe by CalTech lecture here. The mathematics seems clear to me so I find it strange that its not working (or it seems to not work). The idea is simple, one chooses a subsampled number of centers for each Gaussian form a kernal matrix and tries to find the best coefficients. i.e. solve Kc = y where K is the guassian kernel (gramm) matrix with least squares. For that I did:
beta = 0.5*np.power(1.0/stddev,2)
Kern = np.exp(-beta*euclidean_distances(X=X,Y=subsampled_data_points,squared=True))
#(C,_,_,_) = np.linalg.lstsq(K,Y_train)
C = np.dot( np.linalg.pinv(Kern), Y )
but when I try to plot my interpolation with the original data they don't look at all alike:
with 100 random centers (from the data set). I also tried 10 centers which produces essentially the same graph as so does using every data point in the training set. I assumed that using every data point in the data set should more or less perfectly copy the curve but it didn't (overfit). It produces:
which doesn't seem correct. I will provide the full code (that runs without error):
import numpy as np
from sklearn.metrics.pairwise import euclidean_distances
from scipy.interpolate import Rbf
import matplotlib.pyplot as plt
## Data sets
def get_labels_improved(X,f):
N_train = X.shape[0]
Y = np.zeros( (N_train,1) )
for i in range(N_train):
Y[i] = f(X[i])
return Y
def get_kernel_matrix(x,W,S):
beta = get_beta_np(S)
#beta = 0.5*tf.pow(tf.div( tf.constant(1.0,dtype=tf.float64),S), 2)
Z = -beta*euclidean_distances(X=x,Y=W,squared=True)
K = np.exp(Z)
return K
N = 5000
low_x =-2*np.pi
high_x=2*np.pi
X = low_x + (high_x - low_x) * np.random.rand(N,1)
# f(x) = 2*(2(cos(x)^2 - 1)^2 -1
f = lambda x: 2*np.power( 2*np.power( np.cos(x) ,2) - 1, 2) - 1
Y = get_labels_improved(X , f)
K = 2 # number of centers for RBF
indices=np.random.choice(a=N,size=K) # choose numbers from 0 to D^(1)
subsampled_data_points=X[indices,:] # M_sub x D
stddev = 100
beta = 0.5*np.power(1.0/stddev,2)
Kern = np.exp(-beta*euclidean_distances(X=X,Y=subsampled_data_points,squared=True))
#(C,_,_,_) = np.linalg.lstsq(K,Y_train)
C = np.dot( np.linalg.pinv(Kern), Y )
Y_pred = np.dot( Kern , C )
plt.plot(X, Y, 'o', label='Original data', markersize=1)
plt.plot(X, Y_pred, 'r', label='Fitted line', markersize=1)
plt.legend()
plt.show()
Since the plots look strange I decided to read the docs for the ploting functions but I couldn't find anything obvious that was wrong.
Scaling of interpolating functions
The main problem is unfortunate choice of standard deviation of the functions used for interpolation:
stddev = 100
The features of your functions (its humps) are of size about 1. So, use
stddev = 1
Order of X values
The mess of red lines is there because plt from matplotlib connects consecutive data points, in the order given. Since your X values are in random order, this results in chaotic left-right movements. Use sorted X:
X = np.sort(low_x + (high_x - low_x) * np.random.rand(N,1), axis=0)
Efficiency issues
Your get_labels_improved method is inefficient, looping over the elements of X. Use Y = f(X), leaving the looping to low-level NumPy internals.
Also, the computation of least-squared solution of an overdetermined system should be done with lstsq instead of computing the pseudoinverse (computationally expensive) and multiplying by it.
Here is the cleaned-up code; using 30 centers gives a good fit.
import numpy as np
from sklearn.metrics.pairwise import euclidean_distances
import matplotlib.pyplot as plt
N = 5000
low_x =-2*np.pi
high_x=2*np.pi
X = np.sort(low_x + (high_x - low_x) * np.random.rand(N,1), axis=0)
f = lambda x: 2*np.power( 2*np.power( np.cos(x) ,2) - 1, 2) - 1
Y = f(X)
K = 30 # number of centers for RBF
indices=np.random.choice(a=N,size=K) # choose numbers from 0 to D^(1)
subsampled_data_points=X[indices,:] # M_sub x D
stddev = 1
beta = 0.5*np.power(1.0/stddev,2)
Kern = np.exp(-beta*euclidean_distances(X=X, Y=subsampled_data_points,squared=True))
C = np.linalg.lstsq(Kern, Y)[0]
Y_pred = np.dot(Kern, C)
plt.plot(X, Y, 'o', label='Original data', markersize=1)
plt.plot(X, Y_pred, 'r', label='Fitted line', markersize=1)
plt.legend()
plt.show()
I'm looking for a way to plot a curve through some experimental data. The data shows a small linear regime with a shallow gradient, followed by a steep linear regime after a threshold value.
My data is here: http://pastebin.com/H4NSbxqr
I could fit the data with two lines relatively easily, but I'd like to fit with a continuous line ideally - which should look like two lines with a smooth curve joining them around the threshold (~5000 in the data, shown above).
I attempted this using scipy.optimize curve_fit and trying a function which included the sum of a straight line and an exponential:
y = a*x + b + c*np.exp((x-d)/e)
although despite numerous attempts, it didn't find a solution.
If anyone has any suggestions please, either on the choice of fitting distribution / method or the curve_fit implementation, they would be greatly appreciated.
If you don't have a particular reason to believe that linear + exponential is the true underlying cause of your data, then I think a fit to two lines makes the most sense. You can do this by making your fitting function the maximum of two lines, for example:
import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit
def two_lines(x, a, b, c, d):
one = a*x + b
two = c*x + d
return np.maximum(one, two)
Then,
x, y = np.genfromtxt('tmp.txt', unpack=True, delimiter=',')
pw0 = (.02, 30, .2, -2000) # a guess for slope, intercept, slope, intercept
pw, cov = curve_fit(two_lines, x, y, pw0)
crossover = (pw[3] - pw[1]) / (pw[0] - pw[2])
plt.plot(x, y, 'o', x, two_lines(x, *pw), '-')
If you really want a continuous and differentiable solution, it occurred to me that a hyperbola has a sharp bend to it, but it has to be rotated. It was a bit difficult to implement (maybe there's an easier way), but here's a go:
def hyperbola(x, a, b, c, d, e):
""" hyperbola(x) with parameters
a/b = asymptotic slope
c = curvature at vertex
d = offset to vertex
e = vertical offset
"""
return a*np.sqrt((b*c)**2 + (x-d)**2)/b + e
def rot_hyperbola(x, a, b, c, d, e, th):
pars = a, b, c, 0, 0 # do the shifting after rotation
xd = x - d
hsin = hyperbola(xd, *pars)*np.sin(th)
xcos = xd*np.cos(th)
return e + hyperbola(xcos - hsin, *pars)*np.cos(th) + xcos - hsin
Run it as
h0 = 1.1, 1, 0, 5000, 100, .5
h, hcov = curve_fit(rot_hyperbola, x, y, h0)
plt.plot(x, y, 'o', x, two_lines(x, *pw), '-', x, rot_hyperbola(x, *h), '-')
plt.legend(['data', 'piecewise linear', 'rotated hyperbola'], loc='upper left')
plt.show()
I was also able to get the line + exponential to converge, but it looks terrible. This is because it's not a good descriptor of your data, which is linear and an exponential is very far from linear!
def line_exp(x, a, b, c, d, e):
return a*x + b + c*np.exp((x-d)/e)
e0 = .1, 20., .01, 1000., 2000.
e, ecov = curve_fit(line_exp, x, y, e0)
If you want to keep it simple, there's always a polynomial or spline (piecewise polynomials)
from scipy.interpolate import UnivariateSpline
s = UnivariateSpline(x, y, s=x.size) #larger s-value has fewer "knots"
plt.plot(x, s(x))
I researched this a little, Applied Linear Regression by Sanford, and the Correlation and Regression lecture by Steiger had some good info on it. They all however lack the right model, the piecewise function should be
import pandas as pd
import numpy as np
import matplotlib.pyplot as plt
import lmfit
dfseg = pd.read_csv('segreg.csv')
def err(w):
th0 = w['th0'].value
th1 = w['th1'].value
th2 = w['th2'].value
gamma = w['gamma'].value
fit = th0 + th1*dfseg.Temp + th2*np.maximum(0,dfseg.Temp-gamma)
return fit-dfseg.C
p = lmfit.Parameters()
p.add_many(('th0', 0.), ('th1', 0.0),('th2', 0.0),('gamma', 40.))
mi = lmfit.minimize(err, p)
lmfit.printfuncs.report_fit(mi.params)
b0 = mi.params['th0']; b1=mi.params['th1'];b2=mi.params['th2']
gamma = int(mi.params['gamma'].value)
import statsmodels.formula.api as smf
reslin = smf.ols('C ~ 1 + Temp + I((Temp-%d)*(Temp>%d))' % (gamma,gamma), data=dfseg).fit()
print reslin.summary()
x0 = np.array(range(0,gamma,1))
x1 = np.array(range(0,80-gamma,1))
y0 = b0 + b1*x0
y1 = (b0 + b1 * float(gamma) + (b1 + b2)* x1)
plt.scatter(dfseg.Temp, dfseg.C)
plt.hold(True)
plt.plot(x0,y0)
plt.plot(x1+gamma,y1)
plt.show()
Result
[[Variables]]
th0: 78.6554456 +/- 3.966238 (5.04%) (init= 0)
th1: -0.15728297 +/- 0.148250 (94.26%) (init= 0)
th2: 0.72471237 +/- 0.179052 (24.71%) (init= 0)
gamma: 38.3110177 +/- 4.845767 (12.65%) (init= 40)
The data
"","Temp","C"
"1",8.5536,86.2143
"2",10.6613,72.3871
"3",12.4516,74.0968
"4",16.9032,68.2258
"5",20.5161,72.3548
"6",21.1613,76.4839
"7",24.3929,83.6429
"8",26.4839,74.1935
"9",26.5645,71.2581
"10",27.9828,78.2069
"11",32.6833,79.0667
"12",33.0806,71.0968
"13",33.7097,76.6452
"14",34.2903,74.4516
"15",36,56.9677
"16",37.4167,79.8333
"17",43.9516,79.7097
"18",45.2667,76.9667
"19",47,76
"20",47.1129,78.0323
"21",47.3833,79.8333
"22",48.0968,73.9032
"23",49.05,78.1667
"24",57.5,81.7097
"25",59.2,80.3
"26",61.3226,75
"27",61.9194,87.0323
"28",62.3833,89.8
"29",64.3667,96.4
"30",65.371,88.9677
"31",68.35,91.3333
"32",70.7581,91.8387
"33",71.129,90.9355
"34",72.2419,93.4516
"35",72.85,97.8333
"36",73.9194,92.4839
"37",74.4167,96.1333
"38",76.3871,89.8387
"39",78.0484,89.4516
Graph
I used #user423805 's answer (found via google groups thread: https://groups.google.com/forum/#!topic/lmfit-py/7I2zv2WwFLU ) but noticed it had some limitations when trying to use three or more segments.
Instead of applying np.maximum in the minimizer error function or adding (b1 + b2) in #user423805 's answer, I used the same linear spline calculation for both the minimizer and end-usage:
# least_splines_calc works like this for an example with three segments
# (four threshold params, three gamma params):
#
# for 0 < x < gamma0 : y = th0 + (th1 * x)
# for gamma0 < x < gamma1 : y = th0 + (th1 * x) + (th2 * (x - gamma0))
# for gamma1 < x : y = th0 + (th1 * x) + (th2 * (x - gamma0)) + (th3 * (x - gamma1))
#
def least_splines_calc(x, thresholds, gammas):
if(len(thresholds) < 2):
print("Error: expected at least two thresholds")
return None
applicable_gammas = filter(lambda gamma: x > gamma , gammas)
#base result
y = thresholds[0] + (thresholds[1] * x)
#additional factors calculated depending on x value
for i in range(0, len(applicable_gammas)):
y = y + ( thresholds[i + 2] * ( x - applicable_gammas[i] ) )
return y
def least_splines_calc_array(x_array, thresholds, gammas):
y_array = map(lambda x: least_splines_calc(x, thresholds, gammas), x_array)
return y_array
def err(params, x, data):
th0 = params['th0'].value
th1 = params['th1'].value
th2 = params['th2'].value
th3 = params['th3'].value
gamma1 = params['gamma1'].value
gamma2 = params['gamma2'].value
thresholds = np.array([th0, th1, th2, th3])
gammas = np.array([gamma1, gamma2])
fit = least_splines_calc_array(x, thresholds, gammas)
return np.array(fit)-np.array(data)
p = lmfit.Parameters()
p.add_many(('th0', 0.), ('th1', 0.0),('th2', 0.0),('th3', 0.0),('gamma1', 9.),('gamma2', 9.3)) #NOTE: the 9. / 9.3 were guesses specific to my data, you will need to change these
mi = lmfit.minimize(err_alt, p, args=(np.array(dfseg.Temp), np.array(dfseg.C)))
After minimization, convert the params found by the minimizer into an array of thresholds and gammas to re-use linear_splines_calc to plot the linear splines regression.
Reference: While there's various places that explain least splines (I think #user423805 used http://www.statpower.net/Content/313/Lecture%20Notes/Splines.pdf , which has the (b1 + b2) addition I disagree with in its sample code despite similar equations) , the one that made the most sense to me was this one (by Rob Schapire / Zia Khan at Princeton) : https://www.cs.princeton.edu/courses/archive/spring07/cos424/scribe_notes/0403.pdf - section 2.2 goes into linear splines. Excerpt below:
If you're looking to join what appears to be two straight lines with a hyperbola having a variable radius at/near the intersection of the two lines (which are its asymptotes), I urge you to look hard at Using an Hyperbola as a Transition Model to Fit Two-Regime Straight-Line Data, by Donald G. Watts and David W. Bacon, Technometrics, Vol. 16, No. 3 (Aug., 1974), pp. 369-373.
The formula is drop dead simple, nicely adjustable, and works like a charm. From their paper (in case you can't access it):
As a more useful alternative form we consider an hyperbola for which:
(i) the dependent variable y is a single valued function of the independent variable x,
(ii) the left asymptote has slope theta_1,
(iii) the right asymptote has slope theta_2,
(iv) the asymptotes intersect at the point (x_o, beta_o),
(v) the radius of curvature at x = x_o is proportional to a quantity delta. Such an hyperbola can be written y = beta_o + beta_1*(x - x_o) + beta_2* SQRT[(x - x_o)^2 + delta^2/4], where beta_1 = (theta_1 + theta_2)/2 and beta_2 = (theta_2 - theta_1)/2.
delta is the adjustable parameter that allows you to either closely follow the lines right to the intersection point or smoothly merge from one line to the other.
Just solve for the intersection point (x_o, beta_o), and plug into the formula above.
BTW, in general, if line 1 is y_1 = b_1 + m_1 *x and line 2 is y_2 = b_2 + m_2 * x, then they intersect at x* = (b_2 - b_1) / (m_1 - m_2) and y* = b_1 + m_1 * x*. So, to connect with the formalism above, x_o = x*, beta_o = y* and the two m_*'s are the two thetas.
There is a straightforward method (not iterative, no initial guess) pp.12-13 in https://fr.scribd.com/document/380941024/Regression-par-morceaux-Piecewise-Regression-pdf
The data comes from the scanning of the figure published by IanRoberts in his question. Scanning for the coordinates of the pixels in not accurate. So, don't be surprised by additional deviation.
Note that the abscisses and ordinates scales have been devised by 1000.
The equations of the two segments are
The approximate values of the five parameters are written on the above figure.
My knowledge of maths is limited which is why I am probably stuck. I have a spectra to which I am trying to fit two Gaussian peaks. I can fit to the largest peak, but I cannot fit to the smallest peak. I understand that I need to sum the Gaussian function for the two peaks but I do not know where I have gone wrong. An image of my current output is shown:
The blue line is my data and the green line is my current fit. There is a shoulder to the left of the main peak in my data which I am currently trying to fit, using the following code:
import matplotlib.pyplot as pt
import numpy as np
from scipy.optimize import leastsq
from pylab import *
time = []
counts = []
for i in open('/some/folder/to/file.txt', 'r'):
segs = i.split()
time.append(float(segs[0]))
counts.append(segs[1])
time_array = arange(len(time), dtype=float)
counts_array = arange(len(counts))
time_array[0:] = time
counts_array[0:] = counts
def model(time_array0, coeffs0):
a = coeffs0[0] + coeffs0[1] * np.exp( - ((time_array0-coeffs0[2])/coeffs0[3])**2 )
b = coeffs0[4] + coeffs0[5] * np.exp( - ((time_array0-coeffs0[6])/coeffs0[7])**2 )
c = a+b
return c
def residuals(coeffs, counts_array, time_array):
return counts_array - model(time_array, coeffs)
# 0 = baseline, 1 = amplitude, 2 = centre, 3 = width
peak1 = np.array([0,6337,16.2,4.47,0,2300,13.5,2], dtype=float)
#peak2 = np.array([0,2300,13.5,2], dtype=float)
x, flag = leastsq(residuals, peak1, args=(counts_array, time_array))
#z, flag = leastsq(residuals, peak2, args=(counts_array, time_array))
plt.plot(time_array, counts_array)
plt.plot(time_array, model(time_array, x), color = 'g')
#plt.plot(time_array, model(time_array, z), color = 'r')
plt.show()
This code worked for me providing that you are only fitting a function that is a combination of two Gaussian distributions.
I just made a residuals function that adds two Gaussian functions and then subtracts them from the real data.
The parameters (p) that I passed to Numpy's least squares function include: the mean of the first Gaussian function (m), the difference in the mean from the first and second Gaussian functions (dm, i.e. the horizontal shift), the standard deviation of the first (sd1), and the standard deviation of the second (sd2).
import numpy as np
from scipy.optimize import leastsq
import matplotlib.pyplot as plt
######################################
# Setting up test data
def norm(x, mean, sd):
norm = []
for i in range(x.size):
norm += [1.0/(sd*np.sqrt(2*np.pi))*np.exp(-(x[i] - mean)**2/(2*sd**2))]
return np.array(norm)
mean1, mean2 = 0, -2
std1, std2 = 0.5, 1
x = np.linspace(-20, 20, 500)
y_real = norm(x, mean1, std1) + norm(x, mean2, std2)
######################################
# Solving
m, dm, sd1, sd2 = [5, 10, 1, 1]
p = [m, dm, sd1, sd2] # Initial guesses for leastsq
y_init = norm(x, m, sd1) + norm(x, m + dm, sd2) # For final comparison plot
def res(p, y, x):
m, dm, sd1, sd2 = p
m1 = m
m2 = m1 + dm
y_fit = norm(x, m1, sd1) + norm(x, m2, sd2)
err = y - y_fit
return err
plsq = leastsq(res, p, args = (y_real, x))
y_est = norm(x, plsq[0][0], plsq[0][2]) + norm(x, plsq[0][0] + plsq[0][1], plsq[0][3])
plt.plot(x, y_real, label='Real Data')
plt.plot(x, y_init, 'r.', label='Starting Guess')
plt.plot(x, y_est, 'g.', label='Fitted')
plt.legend()
plt.show()
You can use Gaussian mixture models from scikit-learn:
from sklearn import mixture
import matplotlib.pyplot
import matplotlib.mlab
import numpy as np
clf = mixture.GMM(n_components=2, covariance_type='full')
clf.fit(yourdata)
m1, m2 = clf.means_
w1, w2 = clf.weights_
c1, c2 = clf.covars_
histdist = matplotlib.pyplot.hist(yourdata, 100, normed=True)
plotgauss1 = lambda x: plot(x,w1*matplotlib.mlab.normpdf(x,m1,np.sqrt(c1))[0], linewidth=3)
plotgauss2 = lambda x: plot(x,w2*matplotlib.mlab.normpdf(x,m2,np.sqrt(c2))[0], linewidth=3)
plotgauss1(histdist[1])
plotgauss2(histdist[1])
You can also use the function below to fit the number of Gaussian you want with ncomp parameter:
from sklearn import mixture
%pylab
def fit_mixture(data, ncomp=2, doplot=False):
clf = mixture.GMM(n_components=ncomp, covariance_type='full')
clf.fit(data)
ml = clf.means_
wl = clf.weights_
cl = clf.covars_
ms = [m[0] for m in ml]
cs = [numpy.sqrt(c[0][0]) for c in cl]
ws = [w for w in wl]
if doplot == True:
histo = hist(data, 200, normed=True)
for w, m, c in zip(ws, ms, cs):
plot(histo[1],w*matplotlib.mlab.normpdf(histo[1],m,np.sqrt(c)), linewidth=3)
return ms, cs, ws
coeffs 0 and 4 are degenerate - there is absolutely nothing in the data that can decide between them. you should use a single zero level parameter instead of two (ie remove one of them from your code). this is probably what is stopping your fit (ignore the comments here saying this is not possible - there are clearly at least two peaks in that data and you should certainly be able to fit to that).
(it may not be clear why i am suggesting this, but what is happening is that coeffs 0 and 4 can cancel each other out. they can both be zero, or one could be 100 and the other -100 - either way, the fit is just as good. this "confuses" the fitting routine, which spends its time trying to work out what they should be, when there is no single right answer, because whatever value one is, the other can just be the negative of that, and the fit will be the same).
in fact, from the plot, it looks like there may be no need for a zero level at all. i would try dropping both of those and seeing how the fit looks.
also, there is no need to fit coeffs 1 and 5 (or the zero point) in the least squares. instead, because the model is linear in those you could calculate their values each loop. this will make things faster, but is not critical. i just noticed you say your maths is not so good, so probably ignore this one.