# Numerical Methods Lecture 5 - Curve Fitting Techniques

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1 Numerical Methods Lecture 5 - Curve Fitting Techniques Topics motivation interpolation linear regression higher order polynomial form exponential form Curve fitting - motivation For root finding, we used a given function to identify where it crossed zero where does!()!?? Q: Where does this given function!() come from in the first place? Analytical models of phenomena (e.g. equations from physics) Create an equation from observed data 1) Interpolation (connect the data-dots) If data is reliable, we can plot it and connect the dots This is piece-wise, linear interpolation This has limited use as a general function!() Since its really a group of small!() s, connecting one point to the next it doesn t work very well for data that has built in random error (scatter) 2) Curve fitting - capturing the trend in the data by assigning a single function across the entire range. The example below uses a straight line function Interpolation f(x) = ax + b for each line Curve Fitting f(x) = ax + b for entire range A straight line is described generically by f(x) = ax + b The goal is to identify the coefficients a and b such that f(x) fits the data well Numerical Methods Lecture 5 - Curve Fitting Techniques page 89 of 102

2 other examples of data sets that we can fit a function to. height of dropped object Oxygen in soil pore pressure time Profit temperature soil depth paid labor hours Is a straight line suitable for each of these cases? No. But we re not stuck with just straight line fits. We ll start with straight lines, then expand the concept. Linear curve fitting (linear regression) Given the general form of a straight line!() # # How can we pick the coefficients that best fits the line to the data? First question: What makes a particular straight line a good fit? Why does the blue line appear to us to fit the trend better? Consider the distance between the data and points on the line Add up the length of all the red and blue verticle lines This is an expression of the error between data and fitted line The one line that provides a minimum error is then the best straight line Numerical Methods Lecture 5 - Curve Fitting Techniques page 90 of 102

3 Quantifying error in a curve fit assumptions: 1) positive or negative error have the same value (data point is above or below the line) 2) Weight greater errors more heavily we can do both of these things by squaring the distance denote data values as (x, y) ==============>> denote points on the fitted line as (x, f(x)) sum the error at the four data points (x 2,y 2 ) (x 4,y 4 ) (x 2,f(x 2 )) (x 4,f(x 4 )) %&& (' ( ) () % &! ( % )) # () &! ( )) ''''''''''''''''''''''''''' # () ( &! ( ( )) # () ) &! ( ) )) Our fit is a straight line, so now substitute!() # # '+,-,'./01-2 %&& () ( &! ( ( )) '+,-,'./01-2 () ( & (# ( # )) ( % ( % The best line has minimum error between line and data points This is called the least squares approach, since we minimize the square of the error. '+,-,'./01-2'' minimize %&& () ( & (# ( # )) ( % time to pull out the calculus... finding the minimum of a function 1) derivative describes the slope 2) slope = zero is a minimum ==> take the derivative of the error with respect to # and, set each to zero %&& & # ( () ( & # ( & )! ( % %&& & ) ( ( & # ( & )! ( % Numerical Methods Lecture 5 - Curve Fitting Techniques page 91 of 102

4 Solve for the # and so that the previous two equations both = 0 re-write these two equations # ( # ( ( ( ) ( # ( ) ( put these into matrix form ( ( ( # ) ( ( ( ) ) ( what s unknown? we have the data points ( (, ) ( ) for ( %, 4445', so we have all the summation terms in the matrix so unknows are # and Good news, we already know how to solve this problem remember Gaussian elimination?? + (,,, - ( # ( so +, - using built in Mathcad matrix inversion, the coefficients # and are solved >> X = A -1 B Note: +, -, and, are not the same as #,, and Let s test this with an example: ) ( ( ( ) ) ( i ) First we find values for all the summation terms 6 ( 748, ) ( 48, ( %(478, ( ) ( )%48 Now plugging into the matrix form gives us: Numerical Methods Lecture 5 - Curve Fitting Techniques page 92 of 102

5 %(478 # 48 Note: we are using (, NOT ( ( ) )%48 # ( %( )%48 or use Gaussian elimination... The solution is! ===>!() ( # ( This fits the data exactly. That is, the error is zero. Usually this is not the outcome. Usually we have data that does not exactly fit a straight line. Here s an example with some noisy data x = [ ], y = [ ] %(478 #!498:(, ( !498:(, )%4689) # 748 %(478 )%4689) # &!4:78 (486% so our fit is!() (486%' &!4:78 Here s a plot of the data and the curve fit: So...what do we do when a straight line is not suitable for the data set? Profit paid labor hours Straight line will not predict diminishing returns that data shows Curve fitting - higher order polynomials Numerical Methods Lecture 5 - Curve Fitting Techniques page 93 of 102

6 We started the linear curve fit by choosing a generic form of the straight line f(x) = ax + b This is just one kind of function. There are an infinite number of generic forms we could choose from for almost any shape we want. Let s start with a simple extension to the linear regression concept recall the examples of sampled data height of dropped object Oxygen in soil pore pressure time Profit temperature soil depth paid labor hours Is a straight line suitable for each of these cases? Top left and bottom right don t look linear in trend, so why fit a straight line? No reason to, let s consider other options. There are lots of functions with lots of different shapes that depend on coefficients. We can choose a form based on experience and trial/error. Let s develop a few options for non-linear curve fitting. We ll start with a simple extension to linear regression...higher order polynomials Polynomial Curve Fitting Consider the general form for a polynomial of order /!() # # % # # # # ( ( # 444 # # / / / # # 0 0 Just as was the case for linear regression, we ask: 0 % (1) How can we pick the coefficients that best fits the curve to the data? We can use the same idea: The curve that gives minimum error between data ) and the fit!() is best Quantify the error for these two second order curves... Add up the length of all the red and blue verticle lines pick curve with minimum total error Error - Least squares approach Numerical Methods Lecture 5 - Curve Fitting Techniques page 94 of 102

7 The general expression for any error using the least squares approach is %&& (' ( ) () % &! ( % )) # () &! ( )) # () ( &! ( ( )) # () ) &! ( ) )) where we want to minimize this error. Now substitute the form of our eq. (1)!() # # % # # # # ( ( # 444 # # / / / # # % into the general least squares error eq. (2) %&& ( / ) ( & # # % ( # # ( # # ( ( # 444 # # / ( ( % where: - # of data points given, ( - the current data point being summed, / - the polynomial order re-writing eq. (3) %&& / ) ( # 0 0 & # ( % 0 % find the best line = minimize the error (squared distance) between line and data points Find the set of coefficients # 0, so we can minimize eq. (4) (2) (3) (4) CALCULUS TIME To minimize eq. (4), take the derivative with respect to each coefficient, # 0 ''0 %, 444, / zero set each to %&& / ) # ( # 0 0 & & #!! ( % 0 % %&& / ) # ( # 0 0 & & #! % ( % 0 % %&& / ) # ( # 0 0 & & #! ( % 0 % ; ; %&& / ) # ( # 0 0 / & & #! / ( % 0 % Numerical Methods Lecture 5 - Curve Fitting Techniques page 95 of 102

8 re-write these / # % equations, and put into matrix form / ( ( 444 ( / # % 444 ( ( ( ( ( / # 444 ( ; ; ; ; ( ) ( ( ( / / # % / # /# / ( ( ( 444 ( # % # ; # / ) ( ( ( ) ) ( ( )( ; / ( )( where all summations above are over ( %444,, what s unknown? we have the data points ( (, ) ( ) for ( %, 4445' we want, # 0 ''''''0 %444/,, We already know how to solve this problem. Remember Gaussian elimination?? + / ( ( 444 ( ( / # % ( ( ( 444 ( # % ( ) / #,, #, - ( ( ( 444 ( ; ; ; ; ; # / / # % / # / # / / ( ( ( 444 ( where all summations above are over ( %444,, data points ) ( ( ( ) ) ( ( )( ; / ( )( Note: No matter what the order /, we always get equations LINEAR with respect to the coefficients. This means we can use the following solution method +, - using built in Mathcad matrix inversion, the coefficients # and are solved >> X = A -1 B Numerical Methods Lecture 5 - Curve Fitting Techniques page 96 of 102

9 Example #1: Fit a second order polynomial to the following data i ) Since the order is 2 ( / ), the matrix form to solve is ( ( ( ( ( ( ( ) ( ( ( Now plug in the given data. Before we go on...what answers do you expect for the coefficients after looking at the data? 6 ( 748, ) ( %(478 ( %(478, ( ) ( 94%8 ( ( 94%8 ( )( 6%4%978 ) ( 6%4%978 # % # ) ( ( ) ( ( )( %( %(478 94%8 %(478 94%8 6%4%978 # % # %(478 94%8 6%4%978 Note: we are using (, NOT ( ( ). There s a big difference using the inversion method # (. % # %( %(478 94%8 %(478 94%8 6%4%978 3 %(478 94%8 6%4%987 Numerical Methods Lecture 5 - Curve Fitting Techniques page 97 of 102

10 or use Gaussian elimination gives us the solution to the coefficients # % #!! ===>!()! #!3 # %3 % This fits the data exactly. That is, f(x) = y since y = x^2 Example #2: uncertain data Now we ll try some noisy data x = [ ] y = [ ] The resulting system to solve is: # (. % # %( %(478 94%8 %(478 94%8 6%4%978 3 %84%!:( (49() 7%476 giving: # % # &!4%9% &!4(% %4(8(7 So our fitted second order function is:!() &!4%9% &!4(%3 # %4(8(73 Example #3 : data with three different fits In this example, we re not sure which order will fit well, so we try three different polynomial orders Note: Linear regression, or first order curve fitting is just the general polynomial form we just saw, where we use j=1, 2nd and 6th order look similar, but 6th has a squiggle to it. We may not want that... Numerical Methods Lecture 5 - Curve Fitting Techniques page 98 of 102

11 Overfit / Underfit - picking an inappropriate order Overfit - over-doing the requirement for the fit to match the data trend (order too high) Polynomials become more squiggly as their order increases. A squiggly appearance comes from inflections in function Consideration #1: 3rd order - 1 inflection point 4th order - 2 inflection points nth order - n-2 inflection points overfit Consideration #2: 2 data points - linear touches each point 3 data points - second order touches each point n data points - n-1 order polynomial will touch each point SO: Picking an order too high will overfit data General rule: pick a polynomial form at least several orders lower than the number of data points. Start with linear and add order until trends are matched. Underfit - If the order is too low to capture obvious trends in the data Profit paid labor hours Straight line will not predict diminishing returns that data shows General rule: View data first, then select an order that reflects inflections, etc. For the example above: 1) Obviously nonlinear, so order > 1 2) No inflcetion points observed as obvious, so order < 3 is recommended =====> I d use 2nd order for this data Numerical Methods Lecture 5 - Curve Fitting Techniques page 99 of 102

12 Curve fitting - Other nonlinear fits (exponential) Q: Will a polynomial of any order necessarily fit any set of data? A: Nope, lots of phenomena don t follow a polynomial form. They may be, for example, exponential Example : Data (x,y) follows exponential form The next line references a separate worksheet with a function inside called Create_Vector. I can use the function here as long as I reference the worksheet first Reference:C:\Mine\Mathcad\Tutorials\MyFunctions.mcd X := Create_Vector( 2, 4,.25) Y := 1.6 exp( 1.3 X) f2 := regress ( X, Y, 2) f3 := regress ( X, Y, 3) fit2( x) := interp( f2, X, Y, x) fit3( x) := interp( f3, X, Y, x) i:= 2, data 2nd order 3rd order Note that neither 2nd nor 3rd order fit really describes the data well, but higher order will only get more squiggly We created this sample of data using an exponential function. Why not create a general form of the exponential function, and use the error minimization concept to identify its coefficients. That is, let s replace the polynomial equation!() # # % # # # # ( ( # 444 # # / / / # # % With a general exponential equation!() 1% + 1 <=.( + ) Numerical Methods Lecture 5 - Curve Fitting Techniques page 100 of 102

13 where we will seek C and A such that this equation fits the data as best it can. Again with the error: solve for the coefficients 1, + such that the error is minimized: minimize %&& () ( & ( 1 <=.( + ))) ( % Problem: When we take partial derivatives with respect to EAR equations with respect to 1, + %&& and set to zero, we get two NONLIN- So what? We can t use Gaussian Elimination or the inverse function anymore. Those methods are for LINEAR equations only... Now what? Solution #1: Nonlinear equation solving methods Remember we used Newton Raphson to solve a single nonlinear equation? (root finding) We can use Newton Raphson to solve a system of nonlinear equations. Is there another way? For the exponential form, yes there is Solution #2: Linearization: Let s see if we can do some algebra and change of variables to re-cast this as a linear problem... Given: pair of data (x,y) Find: a function to fit data of the general exponential form ) 1% + 1) Take logarithm of both sides to get rid of the exponential >1( )) >1 ( 1% + ) + # >1( 1) 2) Introduce the following change of variables: 2 >1( )),,, - >1( 1) Now we have: 2 +, # - which is a LINEAR equation The original data points in the & ) plane get mapped into the, & 2 plane. This is called data linearization. The data is transformed as: (, )) (,, 2) (, >1( ))) Now we use the method for solving a first order linear curve fit for + and -, where above 2 >1( )), and, Finally, we operate on - >1( 1) to solve 1 % -,,, - + 2,2 Numerical Methods Lecture 5 - Curve Fitting Techniques page 101 of 102

14 And we now have the coefficients for ) 1% + Example: repeat previous example, add exponential fit X := Create_Vector ( 2, 4,.25) Y := 1.6 exp ( 1.3 X) f2 := regress ( X, Y, 2) fit2 ( x) := interp ( f2, X, Y, x) f3 := regress ( X, Y, 3) fit3( x) := interp ( f3, X, Y, x) ADDING NEW STUFF FOR EXP FIT Y2 := ln( Y) C := exp ( coeff 1 ) fexp := regress ( X, Y2, 1) A := coeff 2 coeff := submatrix ( fexp, 4, 5, 1, 1) fitexp ( x) := C exp ( A x) i := 2, A = 1.3 C = data 2nd order exp Numerical Methods Lecture 5 - Curve Fitting Techniques page 102 of 102

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