MP1: Parameter Estimation

Engr. Elisa G. Eleazar

CHE160-1L: COMPUTER APPLICATIONS IN CHEMICAL ENGINEERING 1

 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 the developed model

CHE160-1L: COMPUTER APPLICATIONS IN CHEMICAL ENGINEERING 2

 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.

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 Theoretical Discussion
Consider a set of data , for = 1

We need to find an equation that models the data in the form:

; 1 , 2 , .

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 of the residuals.
2

2 =

=1

The effectiveness of the curve fit is often reported as values of the square of the linear correlation coefficient,
r2.

=1
=
=1 2 2
=1

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 Theoretical Discussion
Polynomial Regression

= + + 2 + 3 + () = 1
=1

Multiple Regression
used when the functions are not simple powers, but are more complicated functions

() = ()
=1

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 Straight Line Curve Fit Using MS Excel
The following table represents measurements of the same thing. The goal is to find the linear equation that
represents the data.
x y
110 97
210 206
299 310
390 386
480 521
598 551
657 742

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 Straight Line Curve Fit Using MS Excel
Slope, Intercept and Rsq Functions

= 1.082 22.30 2 = 0.969

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 Straight Line Curve Fit Using MS Excel
Using Scatter Plot

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 Polynomial Regression Using MS Excel
Consider the following set of data that gives the measured partial pressure of a chemical at different times in
a batch chemical reactor. Find a model that best fits the data.

Time (s) Partial Pressure Time (s) Partial Pressure

0.00 7.45 9.10 13.9
1.02 8.98 10.0 14.4
1.82 8.80 10.8 14.6
10.1 12.4 15.8
2.87
12.6 15.3
3.83 10.9
14.8 16.9
4.96 12.1
17.5 19.1
5.97 12.8 18.1 18.7
6.60 12.8 18.2 17.9
8.11 14.4 20.2 18.9
8.36 13.7 21.0 18.7

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 Polynomial Regression Using MS Excel
25
Polynomial Fit: Order = 2
20
25
Partial Pressure

15
20

Partial Pressure
10
15

5
10 y = -0.014x2 + 0.8285x + 7.8314
0
R = 0.9827
0 5 10 15 20 25 5

Time
Linear Fit 0
0 5 10 15 20 25
25 Time

20
Partial Pressure

15
y = 0.5321x + 8.83
10 R = 0.9601

0
0 5 10 15 20 25
Time

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 Multiple Regression Using MS Excel
Model the following data obtained in a reaction rate experiment.

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
0.4778 0.1017 2.1313
0.4880 0.2580 2.7227
0.5014 0.5037 3.1632

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 Multiple Regression Using MS Excel
Data Analysis - Regression
= ln = ln + ln + ln

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 Multiple Regression Using MS Excel
Data Analysis - Regression

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 Multiple Regression Using MS Excel
Data Analysis - Regression

ln = 1.9798; = 7.24
= 0.9839
= 0.1968 = 7.24 0.9839 0.1968

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 Multiple Regression Using MS Excel
Data Analysis - Regression

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 Nonlinear Regression Using MS Excel
Model the following data obtained in a reaction rate experiment.

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
0.4778 0.1017 2.1313
0.4880 0.2580 2.7227
0.5014 0.5037 3.1632

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 Nonlinear Regression Using MS Excel
Solver

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 Nonlinear Regression Using MS Excel
Solver

= 7.08 0.9503 0.2063

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 MP1: Parameter Estimation
Engr. Elisa G. Eleazar

CHE160-1L: COMPUTER APPLICATIONS IN CHEMICAL ENGINEERING 19