x <- c(-3,-2.5,-2,-1.5,-1,-0.5)
y <- c(2,2.5,2.6,2.9,3.2,3.3)
The challenge is that the entire data is from the left slope, how to generate a two-sided Gaussian Distribution?
There is incomplete information with regards to the question. Hence several ways can be implemented. NOTE that the data is insufficient. ie trying fitting tis by nls does not work.
Here is one way to tackle it:
f <- function(par, x, y )sum((y - par[3]*dnorm(x,par[1],par[2]))^2)
a <- optim(c(0, 1, 1), f, x = x, y = y)$par
plot(x, y, xlim = c(-3,3.5), ylim = c(2, 3.5))
curve(dnorm(x, a[1], a[2])*a[3], add = TRUE, col = 2)
There is no way to fit a Gaussian distribution with these densities. If correct y-values had been provided this would be one way of solving the problem:
# Define function to be optimized
f <- function(pars, x, y){
mu <- pars[1]
sigma <- pars[2]
y_hat <- dnorm(x, mu, sigma)
se <- (y - y_hat)^2
sum(se)
}
# Define the data
x <- c(-3,-2.5,-2,-1.5,-1,-0.5)
y <- c(2,2.5,2.6,2.9,3.2,3.3)
# Find the best paramters
opt <- optim(c(-.5, .1), f, 'SANN', x = x, y = y)
plot(
seq(-5, 5, length.out = 200),
dnorm(seq(-5, 5, length.out = 200), opt$par[1], opt$par[2]), type = 'l', col = 'red'
)
points(c(-3,-2.5,-2,-1.5,-1,-0.5), c(2,2.5,2.6,2.9,3.2,3.3))
Use nls to get a least squares fit of y to .lin.a * dnorm(x, b, c) where .lin.a, b and c are parameters to be estimated.
fm <- nls(y ~ cbind(a = dnorm(x, b, c)),
start = list(b = mean(x), c = sd(x)), algorithm = "plinear")
fm
giving:
Nonlinear regression model
model: y ~ cbind(a = dnorm(x, b, c))
data: parent.frame()
b c .lin.a
0.2629 3.2513 27.7287
residual sum-of-squares: 0.02822
Number of iterations to convergence: 7
Achieved convergence tolerance: 2.582e-07
The dnorm model (black curve) seems to fit the points although even a straight line (blue line) involving only two parameters (intercept and slope) instead of 3 isn't bad.
plot(y ~ x)
lines(fitted(fm) ~ x)
fm.lin <- lm(y ~ x)
abline(fm.lin, col = "blue")
I am trying to fit a GAM model to data under two constraints simultatenously: (1) the fit is monotonic (increasing), (2) the fit goes through a fixed point, say, (x0,y0).
So far, I managed to have these two constraints work separately:
For (1), based on mgcv::pcls() documentation examples, by using mgcv::mono.con() to get linear constraints sufficient for monotonicity, and estimate model coefs via mgcv::pcls(), using the constraints.
For (2), based on this post, by setting the value of spline at knot location x0 to 0 + using offset term in the model formula.
However, I struggle to combine these two constraints simultaneously. I guess a way to go is mgcv::pcls(), but I could work out neither (a) doing a similar trick of setting the value of spline at knot location x0 to 0 + using offset nor (b) setting equality constraint(s) (which I think could yield my (2) constraint setup).
I also note that the approach for setting the value of spline at knot location x0 to 0 for my constrain condition (2) yields weirdly wiggly outcome (as compared to unconstrained GAM fit) -- as showed below.
Attempt so far: fit a smooth function to data under two constraints separately
Simulate some data
library(mgcv)
set.seed(1)
x <- sort(runif(100) * 4 - 1)
f <- exp(4*x)/(1+exp(4*x))
y <- f + rnorm(100) * 0.1
dat <- data.frame(x=x, y=y)
GAM unconstrained (for comparison)
k <- 13
fit0 <- gam(y ~ s(x, k = k, bs = "cr"), data = dat)
# predict from unconstrained GAM fit
newdata <- data.frame(x = seq(-1, 3, length.out = 1000))
newdata$y_pred_fit0 <- predict(fit0, newdata = newdata)
GAM constrained: (1) the fit is monotonic (increasing)
k <- 13
# Show regular spline fit (and save fitted object)
f.ug <- gam(y~s(x,k=k,bs="cr"))
# explicitly construct smooth term's design matrix
sm <- smoothCon(s(x,k=k,bs="cr"),dat,knots=NULL)[[1]]
# find linear constraints sufficient for monotonicity of a cubic regression spline
# it assumes "cr" is the basis and its knots are provided as input
F <- mono.con(sm$xp)
G <- list(
X=sm$X,
C=matrix(0,0,0), # [0 x 0] matrix (no equality constraints)
sp=f.ug$sp, # smoothing parameter estimates (taken from unconstrained model)
p=sm$xp, # array of feasible initial parameter estimates
y=y,
w= dat$y * 0 + 1 # weights for data
)
G$Ain <- F$A # matrix for the inequality constraints
G$bin <- F$b # vector for the inequality constraints
G$S <- sm$S # list of penalty matrices; The first parameter it penalizes is given by off[i]+1
G$off <- 0 # Offset values locating the elements of M$S in the correct location within each penalty coefficient matrix. (Zero offset implies starting in first location)
p <- pcls(G); # fit spline (using smoothing parameter estimates from unconstrained fit)
# predict
newdata$y_pred_fit2 <- Predict.matrix(sm, data.frame(x = newdata$x)) %*% p
# plot
plot(y ~ x, data = dat)
lines(y_pred_fit0 ~ x, data = newdata, col = 2, lwd = 2)
lines(y_pred_fit2 ~ x, data = newdata, col = 4, lwd = 2)
Blue line: constrained; red line: unconstrained
GAM constrained: (2) fitted go through (x0,y0)=(-1, -0.1)
k <- 13
## Create a spline basis and penalty
## Make sure there is a knot at the constraint point (here: -1)
knots <- data.frame(x = seq(-1,3,length=k))
# explicit construction of a smooth term in a GAM
sm <- smoothCon(s(x,k=k,bs="cr"), dat, knots=knots)[[1]]
## 1st parameter is value of spline at knot location -1, set it to 0 by dropping
knot_which <- which(knots$x == -1)
X <- sm$X[, -knot_which] ## spline basis
S <- sm$S[[1]][-knot_which, -knot_which] ## spline penalty
off <- dat$y * 0 + (-0.1) ## offset term to force curve through (x0, y0)
## fit spline constrained through (x0, y0)
gam_1 <- gam(y ~ X - 1 + offset(off), paraPen = list(X = list(S)))
# predict (add offset of -0.1)
newdata_tmp <- Predict.matrix(sm, data.frame(x = newdata$x))
newdata_tmp <- newdata_tmp[, -knot_which]
newdata$y_pred_fit1 <- (newdata_tmp %*% coef(gam_1))[, 1] + (-0.1)
# plot
plot(y ~ x, data = dat)
lines(y_pred_fit0 ~ x, data = newdata, col = 2, lwd = 2)
lines(y_pred_fit1 ~ x, data = newdata, col = 3, lwd = 2)
# lines at cross of which the plot should go throught
abline(v=-1, col = 3); abline(h=-0.1, col = 3)
Green line: constrained; red line: unconstrained
I think you could augment the data vectors x and y with (x0, y0) and then put a (really) high weight on the first observation (i.e. add a weight vector to your G list).
Alternatively to the simple weighting strategy, we can write the quadratic programming problem starting from the results of the preliminary smoothing. This is illustrated in the second R-code below (in this case I used p-spline smoothers, see Eilers and Marx 1991).
Hope this helps a bit (a similar problem is discussed here).
Rcode example 1 (weight strategy)
set.seed(123)
N = 100
x <- sort(runif(N) * 4 - 1)
f <- exp(4*x)/(1+exp(4*x))
y <- f + rnorm(N) * 0.1
x = c(-1, x)
y = c(-0.1, y)
dat = data.frame(x = x, y= y)
k <- 13
fit0 <- gam(y ~ s(x, k = k, bs = "cr"), data = dat)
# predict from unconstrained GAM fit
newdata <- data.frame(x = seq(-1, 3, length.out = 1000))
newdata$y_pred_fit0 <- predict(fit0, newdata = newdata)
k <- 13
# Show regular spline fit (and save fitted object)
f.ug <- gam(y~s(x,k=k,bs="cr"))
# explicitly construct smooth term's design matrix
sm <- smoothCon(s(x,k=k,bs="cr"),dat,knots=NULL)[[1]]
# find linear constraints sufficient for monotonicity of a cubic regression spline
# it assumes "cr" is the basis and its knots are provided as input
F <- mono.con(sm$xp)
G <- list(
X=sm$X,
C=matrix(0,0,0), # [0 x 0] matrix (no equality constraints)
sp=f.ug$sp, # smoothing parameter estimates (taken from unconstrained model)
p=sm$xp, # array of feasible initial parameter estimates
y=y,
w= c(1e8, 1:N * 0 + 1) # weights for data
)
G$Ain <- F$A # matrix for the inequality constraints
G$bin <- F$b # vector for the inequality constraints
G$S <- sm$S # list of penalty matrices; The first parameter it penalizes is given by off[i]+1
G$off <- 0 # Offset values locating the elements of M$S in the correct location within each penalty coefficient matrix. (Zero offset implies starting in first location)
p <- pcls(G); # fit spline (using smoothing parameter estimates from unconstrained fit)
# predict
newdata$y_pred_fit2 <- Predict.matrix(sm, data.frame(x = newdata$x)) %*% p
# plot
plot(y ~ x, data = dat)
lines(y_pred_fit0 ~ x, data = newdata, col = 2, lwd = 2)
lines(y_pred_fit2 ~ x, data = newdata, col = 4, lwd = 2)
abline(v = -1)
abline(h = -0.1)
rm(list = ls())
library(mgcv)
library(pracma)
library(colorout)
set.seed(123)
N = 100
x = sort(runif(N) * 4 - 1)
f = exp(4*x)/(1+exp(4*x))
y = f + rnorm(N) * 0.1
x0 = -1
y0 = -0.1
dat = data.frame(x = x, y= y)
k = 50
# Show regular spline fit (and save fitted object)
f.ug = gam(y~s(x,k=k,bs="ps"))
# explicitly construct smooth term's design matrix
sm = smoothCon(s(x,k=k,bs="ps"), dat,knots=NULL)[[1]]
# Build quadprog to estimate the coefficients
scf = sapply(f.ug$smooth, '[[', 'S.scale')
lam = f.ug$sp / scf
Xp = rbind(sm$X, sqrt(lam) * f.ug$smooth[[1]]$D)
yp = c(dat$y, rep(0, k - 2))
X0 = Predict.matrix(sm, data.frame(x = x0))
sm$deriv = 1
X1 = Predict.matrix(sm, data.frame(x = dat$x))
coef_mono = pracma::lsqlincon(Xp, yp, Aeq = X0, beq = y0, A = -X1, b = rep(0, N))
# fitted values
fit = sm$X %*% coef_mono
sm$deriv = 0
xf = seq(-1, 3, len = 1000)
Xf = Predict.matrix(sm, data.frame(x = xf))
fine_fit = Xf %*% coef_mono
# plot
par(mfrow = c(2, 1), mar = c(3,3,3,3))
plot(dat$x, dat$y, pch = 1, main= 'Data and fit')
lines(dat$x, f.ug$fitted, lwd = 2, col = 2)
lines(dat$x, fit, col = 4, lty = 1, lwd = 2)
lines(xf, fine_fit, col = 3, lwd = 2, lty = 2)
abline(h = -0.1)
abline(v = -1)
plot(dat$x, X1 %*% coef_mono, type = 'l', main = 'Derivative of the fit', lwd = 2)
abline(h = 0.0)
The following package seems to implement what you are looking for:
The proposed shape constrained smoothing has been incorporated into generalized
additive models with a mixture of unconstrained and shape restricted smooth terms
(mono-GAM). [...]
The proposed modelling approach has been implemented in an R package monogam.
The model setup is the same as in mgcv(gam) with the addition of shape constrained
smooths. In order to be consistent with the unconstrained GAM, the package provides
key functions similar to those associated with mgcv(gam).
Additive models with shape constraints
After successfully fitting my cumulative data with Gompertz function, I need to create normal distribution from fitted function.
This is the code so far:
df <- data.frame(x = c(0.01,0.011482,0.013183,0.015136,0.017378,0.019953,0.022909,0.026303,0.0302,0.034674,0.039811,0.045709,0.052481,0.060256,0.069183,0.079433,0.091201,0.104713,0.120226,0.138038,0.158489,0.18197,0.20893,0.239883,0.275423,0.316228,0.363078,0.416869,0.47863,0.549541,0.630957,0.724436,0.831764,0.954993,1.096478,1.258925,1.44544,1.659587,1.905461,2.187762,2.511886,2.884031,3.311311,3.801894,4.365158,5.011872,5.754399,6.606934,7.585776,8.709636,10,11.481536,13.182567,15.135612,17.378008,19.952623,22.908677,26.30268,30.199517,34.673685,39.810717,45.708819,52.480746,60.255959,69.183097,79.432823,91.201084,104.712855,120.226443,138.038426,158.489319,181.970086,208.929613,239.883292,275.42287,316.227766,363.078055,416.869383,478.630092,549.540874,630.957344,724.43596,831.763771,954.992586,1096.478196),
y = c(0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.00044816,0.00127554,0.00221488,0.00324858,0.00438312,0.00559138,0.00686054,0.00817179,0.00950625,0.01085188,0.0122145,0.01362578,0.01514366,0.01684314,0.01880564,0.02109756,0.0237676,0.02683182,0.03030649,0.0342276,0.03874555,0.04418374,0.05119304,0.06076553,0.07437854,0.09380666,0.12115065,0.15836926,0.20712933,0.26822017,0.34131335,0.42465413,0.51503564,0.60810697,0.69886817,0.78237651,0.85461023,0.91287236,0.95616228,0.98569093,0.99869001,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999))
library(drc)
fm <- drm(y ~ x, data = df, fct = G.3())
options(scipen = 10) #to avoid scientific notation in x axis
plot(df$x, predict(fm),type = "l", log = "x",col = "blue",
main = "Cumulative function distribution",xlab = "x", ylab = "y")
points(df,col = "red")
legend("topleft", inset = .05,legend = c("exp","fit")
,lty = c(NA,1), col = c("red", "blue"), pch = c(1,NA), lwd=1, bty = "n")
summary(fm)
And this is the following plot:
My idea is now to transform somehow this cumulative fit to the normal distribution. Is there any idea how could I do that?
While your original intention might be non-parametric, I suggest using parametric estimation method: method of moments, which is widely used for problems like this, because you have a certain parametric distribution (normal distribution) to fit. The idea is quite simple, from the fitted cumulative distribution function, you can calculate the mean (E1 in my code) and variance (square of SD in my code), and then the problem is solved, because normal distribution can be totally determined by mean and variance.
df <- data.frame(x=c(0.01,0.011482,0.013183,0.015136,0.017378,0.019953,0.022909,0.026303,0.0302,0.034674,0.039811,0.045709,0.052481,0.060256,0.069183,0.079433,0.091201,0.104713,0.120226,0.138038,0.158489,0.18197,0.20893,0.239883,0.275423,0.316228,0.363078,0.416869,0.47863,0.549541,0.630957,0.724436,0.831764,0.954993,1.096478,1.258925,1.44544,1.659587,1.905461,2.187762,2.511886,2.884031,3.311311,3.801894,4.365158,5.011872,5.754399,6.606934,7.585776,8.709636,10,11.481536,13.182567,15.135612,17.378008,19.952623,22.908677,26.30268,30.199517,34.673685,39.810717,45.708819,52.480746,60.255959,69.183097,79.432823,91.201084,104.712855,120.226443,138.038426,158.489319,181.970086,208.929613,239.883292,275.42287,316.227766,363.078055,416.869383,478.630092,549.540874,630.957344,724.43596,831.763771,954.992586,1096.478196),
y=c(0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.00044816,0.00127554,0.00221488,0.00324858,0.00438312,0.00559138,0.00686054,0.00817179,0.00950625,0.01085188,0.0122145,0.01362578,0.01514366,0.01684314,0.01880564,0.02109756,0.0237676,0.02683182,0.03030649,0.0342276,0.03874555,0.04418374,0.05119304,0.06076553,0.07437854,0.09380666,0.12115065,0.15836926,0.20712933,0.26822017,0.34131335,0.42465413,0.51503564,0.60810697,0.69886817,0.78237651,0.85461023,0.91287236,0.95616228,0.98569093,0.99869001,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999))
library(drc)
fm <- drm(y ~ x, data = df, fct = G.3())
options(scipen = 10) #to avoid scientific notation in x axis
plot(df$x, predict(fm),type="l", log = "x",col="blue", main="Cumulative distribution function",xlab="x", ylab="y")
points(df,col="red")
E1 <- sum((df$x[-1] + df$x[-length(df$x)]) / 2 * diff(predict(fm)))
E2 <- sum((df$x[-1] + df$x[-length(df$x)]) ^ 2 / 4 * diff(predict(fm)))
SD <- sqrt(E2 - E1 ^ 2)
points(df$x, pnorm((df$x - E1) / SD), col = "green")
legend("topleft", inset = .05,legend= c("exp","fit","method of moment")
,lty = c(NA,1), col = c("red", "blue", "green"), pch = c(1,NA), lwd=1, bty="n")
summary(fm)
And the estimation results:
## > E1 (mean of fitted normal distribution)
## [1] 65.78474
## > E2 (second moment of fitted normal distribution)
##[1] 5792.767
## > SD (standard deviation of fitted normal distribution)
## [1] 38.27707
## > SD ^ 2 (variance of fitted normal distribution)
## [1] 1465.134
Edit: updated method to calculate moments from cdf fitted by drc. The function moment defined below calculates moment estimation using the moment formula for continuous r.v. E(X ^ k) = k * \int x ^ {k - 1} (1 - cdf(x)) dx. These are the best estimation I can get from the fitted cdf. And the fit is not very good when x is near zero because of the reason in original datasets as I discussed in comments.
df <- data.frame(x=c(0.01,0.011482,0.013183,0.015136,0.017378,0.019953,0.022909,0.026303,0.0302,0.034674,0.039811,0.045709,0.052481,0.060256,0.069183,0.079433,0.091201,0.104713,0.120226,0.138038,0.158489,0.18197,0.20893,0.239883,0.275423,0.316228,0.363078,0.416869,0.47863,0.549541,0.630957,0.724436,0.831764,0.954993,1.096478,1.258925,1.44544,1.659587,1.905461,2.187762,2.511886,2.884031,3.311311,3.801894,4.365158,5.011872,5.754399,6.606934,7.585776,8.709636,10,11.481536,13.182567,15.135612,17.378008,19.952623,22.908677,26.30268,30.199517,34.673685,39.810717,45.708819,52.480746,60.255959,69.183097,79.432823,91.201084,104.712855,120.226443,138.038426,158.489319,181.970086,208.929613,239.883292,275.42287,316.227766,363.078055,416.869383,478.630092,549.540874,630.957344,724.43596,831.763771,954.992586,1096.478196),
y=c(0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.00044816,0.00127554,0.00221488,0.00324858,0.00438312,0.00559138,0.00686054,0.00817179,0.00950625,0.01085188,0.0122145,0.01362578,0.01514366,0.01684314,0.01880564,0.02109756,0.0237676,0.02683182,0.03030649,0.0342276,0.03874555,0.04418374,0.05119304,0.06076553,0.07437854,0.09380666,0.12115065,0.15836926,0.20712933,0.26822017,0.34131335,0.42465413,0.51503564,0.60810697,0.69886817,0.78237651,0.85461023,0.91287236,0.95616228,0.98569093,0.99869001,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999,0.99999999))
library(drc)
fm <- drm(y ~ x, data = df, fct = G.3())
moment <- function(k){
f <- function(x){
x ^ (k - 1) * pmax(0, 1 - predict(fm, data.frame(x = x)))
}
k * integrate(f, lower = min(df$x), upper = max(df$x))$value
}
E1 <- moment(1)
E2 <- moment(2)
SD <- sqrt(E2 - E1 ^ 2)
I was thinking of the cumdiff (for lack of a better term). The link helped a lot.
EDIT
plot(df$x[-1], Mod(df$y[-length(df$y)]-df$y[-1]), log = "x", type = "b",
main = "Normal distribution for original data",
xlab = "x", ylab = "y")
yielding:
ADDITION
In order to get the Gaussian from the fittedfunction:
df$y_pred<-predict(fm)
plot(df$x[-1], Mod(df$y_pred[-length(df$y_pred)]-df$y_pred[-1]), log = "x",
type = "b", main="Normal distribution for fitted function",
xlab = "x", lab = "y")
yielding: