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1

PARAMETER ESTIMATION

Objectives

1. To solve curve-fitting problems using MS Excel®

2. To determine the best model for a given set of data

3. To estimate parameters based on developed model

Theoretical Discussion

Chemical engineering often involves the expression of experimental data in terms of an equation. The equation

must be developed and the parameters that provide the best fit to the data must be determined. MS Excel® offers

simple methods in fitting a straight line to data, as well as methods in fitting a polynomial to data.

{𝑦 (𝑥𝑖 )}, for 𝑖 = 1 − 𝑛 (1)

𝑦 (𝑥; 𝑎1 , 𝑎2 , … . , 𝑎𝑀 ) (2)

The equation depends on x and on some unknown parameters, {a1, a2, … aM}. The goal is to find the set of

parameters that gives the best fit. The best fit is usually defined by minimizing the sum of the square residuals,

where the residual is the difference between the predicted value and the data. Because the data may have errors

in it, an exact fit will not be possible in most cases. Thus, it is imperative that the variance of the residuals be

minimized.

𝑁

2

[𝑦𝑖 − 𝑦(𝑥𝑖 )]2

𝜎 =∑ ; 𝑦 ≡ 𝑦(𝑥𝑖 , 𝑎1 , 𝑎2 , … , 𝑎𝑀 ) (3)

𝑁

𝑖=1

If the parameters enter the equation linearly, then the minimization problem reduces to a set of linear equations

which are solved easily by MS Excel®. The effectiveness of the curve fit is often reported as values of the

square of the linear correlation coefficient, r2. The linear correlation coefficient is defined as:

∑𝑁𝑖=1(𝑥𝑖 − 𝑥̅ )(𝑦𝑖 − 𝑦

̅)

𝑟= 𝑁 𝑁 (4)

∑𝑖=1(𝑥𝑖 − 𝑥̅ ) ∑𝑖=1(𝑦1 − 𝑦̅)2

2

Values of r near 1 indicate a positive correlation; r near -1 means a negative correlation and r near zero means

no correlation.

Illustrative Examples

Table 2.1 represents seven measurements of the same thing (x,y). The goal is to find the equation, 𝑦 = 𝑎 + 𝑏𝑥

that best represents the data.

Machine Problem No. 1

PARAMETER ESTIMATION

x y

110 97

210 206

299 310

390 386

480 521

598 551

657 742

1. Prepare the worksheet containing the data given in Table 2.1. Moreover, assign placeholders for the slope,

intercept and the square of the correlation coefficient. See Figure 2.1.

2. Determine the slope by using the Slope Function. Calling out the Slope Function brings out the dialog

box shown in Figure 2.2.

Machine Problem No. 1

PARAMETER ESTIMATION

3. Determine the intercept and the square of the correlation coefficient. Figure 2.3 and Figure 2.4 show the

dialog boxes for the Intercept and Correlation Coefficient Functions respectively.

Machine Problem No. 1

PARAMETER ESTIMATION

𝑦 = −22.30 + 1.08𝑥

4. This may also be done by plotting the data in MS Excel(R) using XY Scatter. Highlight the data. Choose

Insert/Chart and choose the scatter plot with no lines. Figure 2.6 shows the chart produced.

5. To plot the trend line, right click on any data point and choose add trendline. Choose the linear trendline

type. Tick Display Equation on chart and Display R-squared value on chart. Figure 2.7 shows the

Trendline Options and Figure 2.8 shows the Data plot with the trendline, including the curve fit and the r2

value.

Machine Problem No. 1

PARAMETER ESTIMATION

You need not be limited to a straight line when fitting data. The trendline options offer a number of regression

types. The curve fit that yields the r2 value nearest 1 is the best fit.

When functions are not simple powers, polynomial regression is used. However, to keep the problem linear, the

unknown coefficients must be coefficients of those functions; that is, the functions are completely specified.

Multiple regression simply determines how much of each one is needed. The form of the equation is

𝑀

𝑖=1

The goal is to find the best M values of {ai}, given the M functions fi (x) and data yi = y(xi), i = 1,...,N.

As an example, determine the constants in a reaction rate formula. The expected expression is

and the goal is to find the values of k, n and m that give the best fit of the rate for various partial pressures of

substances A and B. This form is not linear, which is a requirement of multiple regression, but a transformation

can make it linear. In this case, take the logarithm of both sides.

ln(𝑟𝑎𝑡𝑒) = ln 𝑘 + 𝑛 ln 𝑝𝐴 + 𝑚 ln 𝑝𝐵 (7)

Machine Problem No. 1

PARAMETER ESTIMATION

pA pB Rate

0.1044 0.1036 0.5051

0.1049 0.2871 0.6302

0.1030 0.5051 0.6342

0.2582 0.1507 1.3155

0.2608 0.3100 1.5663

0.2407 0.4669 1.5981

0.3501 0.0922 1.6217

0.3437 0.1944 1.8976

0.3494 0.5389 2.1780

0.4778 0.1017 2.1313

0.4880 0.2580 2.7227

0.5014 0.5037 3.1632

2. Transform the given to make it linear. Take the logarithm of the partial pressures and the rate. Figure 2.9

shows the worksheet produced.

3. Use Data Analysis / Regression to determine the best line representing ln (rate) depending on ln (pA) and

ln (pB). Figure 2.10 shows the Regression dialog box. Figure 2.11 shows the results of the Regression

Analysis.

Machine Problem No. 1

PARAMETER ESTIMATION

The coefficients column gives the results of the regression analysis. The best fit is for

𝑎 = 1.9603

𝑏 = 0.9801

𝑐 = 0.1894

𝑘 = 𝑒 𝑎 = 7.101

𝑟𝑎𝑡𝑒 = 7.101 𝑝𝐴0.9801 𝑝𝐵0.1894 (9)

The standard error gives an idea of how accurately the parameter is determined. If this value is a significant

fraction of the parameter, the data is probably too scattered to be correctly correlated.

Other options in the Regression Dialog Box that are useful include Residuals, Residual Plots, and Line Fit Plots.

They are important in evaluating the results. Residuals should be both positive and negative with no trends. The

r2 value is 0.9969, which indicates a good correlation.

Machine Problem No. 1

PARAMETER ESTIMATION

Nonlinear regression is a curve fit in which the unknown parameters enter into the problem in a nonlinear way.

Note that, since nonlinear regression is more difficult for the computer, this method does not always work.

Nonlinear regression uses techniques borrowed from the field of optimization, and it is difficult to construct a

method that works every single time for every problem.

To use nonlinear regression, Equation 3 is minimized with respect to the unknown parameters. For this, the Solver

function is used.

1. Prepare a new worksheet for the reaction rate data in Table 2.2. Additionally, select place holders for the

parameters k, n and m. Assume a value of 1 for these parameters.

2. In another column, calculate the rate using the parameters, the partial pressure data and Equation 6.

3. The next column should contain the difference between the measured and calculated rates. The square of

this column goes to the next column.

4. Determine the average of the squares. Figure 2.11 shows the completed worksheet.

5. The goal is to minimize the average of the square of the residuals, by changing the parameters. Open the

Solver add in by selecting Data/Analysis/Solver. Figure 2.12 shows the Solver Dialog Box.

Machine Problem No. 1

PARAMETER ESTIMATION

6. Selecting Solve brings the Solver Solution Dialog Box. Select the needed reports. The Answer Report

Worksheet generated by Excel(R) gives the optimum solution. The final value of the Target Cell shows

the minimum value of the average of the square of the residuals. The final values of the Adjustable Cells

show the values of the parameters k, n and m. Figure 2.13 shows the Answer Report.

𝑟𝑎𝑡𝑒 = 6.978 𝑝𝐴0.965 𝑝𝐵0.196

Machine Problem No. 1

PARAMETER ESTIMATION

Problems

Answer the following problems using MS Excel(R). Save the workbook on the mapped network drive using the

specified filename format: MP1-Surname. Move the charts to separate sheets.

1. Ten data points were taken in an experiment in which the independent variable x is the mole percentage of a

reactant and the dependent variable Y is the yield. Fit a model with these data. Show all iterations made.

x Y

20 73

20 78

30 85

40 90

40 91

50 87

50 86

50 91

60 75

70 65

2. Using the same data points in Problem No. 1, use a quadratic model to determine the value of x that maximizes

the yield.

3. The following experimental data for the equilibrium adsorption of pure methane gas on activated carbon at

296 K were obtained by Ritter and Yang.

P, psia

Carbon

45.5 40

91.5 165

113 350

121 545

125 760

126 910

126 970

Determine which of the three most common isotherms (Linear, Freundlich, Langmuir) best describes the data.

Give the model, including its parameters.

Machine Problem No. 1

PARAMETER ESTIMATION

1. What model best describes the data in Problem #1? What makes it the best model? Explain in terms of

statistics.

3. Explain through equations how the most appropriate isotherm for Problem #3 was determined.

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