4.
Process Modeling
4.6.
Case Studies in Process Modeling
4.6.4.
Thermal Expansion of Copper Case Study
4.6.4.2.
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Rational Function Models
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Before proceeding with the case study, some explanation
of rational function models is required.
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Polynomial Functions
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A polynomial function is one that has the form
where n is a non-negative integer that defines
the order of the polynomial. An order of 0 is simply
a constant, an order of 1 is a line, an order of 2 is a
quadratic, an order of 3 is a cubic, and so on.
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Rational Functions
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A rational function is simply the ratio of two polynomial
functions.
where n is a non-negative integer that defines
the order of the numerator and m is a
non-negative integer that defines the order of the
denominator. For fitting rational function models, the
constant term in the denominator is usually set to 1.
Rational functions are typically identified by the orders
of the numerator and denominator. For example, a quadratic
for the numerator and a cubic for the denominator is identified
as a quadratic/cubic rational function. The
graphs of some common
rational functions are shown in an appendix.
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Polynomial Models
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Historically, polynomial models are among the most frequently
used empirical models for fitting functions. These models
are popular for the following reasons.
- Polynomial models have a simple form.
- Polynomial models have well known and understood
properties.
- Polynomial models are theoretically exact for high
enough degree. Specifically, n distinct response values
can be fit exactly with an order (n-1) polynomial.
- Polynomial models have moderate flexibility of shapes.
- Polynomial models are a closed family. Changes of
location and scale in the raw data result in a polynomial
model being mapped to a polynomial model. That is,
polynomial models are not dependent on the underlying
metric.
- Polynomial models are computationally easy to apply.
However, polynomial models also have the following limitations.
- Polynomial models have poor interpolatory properties.
High degree polynomials are notorius for oscillations
between exact-fit values.
- Polynomial models have poor extrapolatory properties.
Polynomials may provide good fits within the range of
data, but they will frquently deteriorate rapidly outside
the range of the data.
- Polynomial models have poor asymptotic properties. By
their nature, polynomials have finite response for finite
X values and have infinite response if and only if the X
value is infinite. Thus polynomials cannot model
phenomenon which have infinite response for finite X
values, or have finite response for infinite X values.
- Polynomial models have a shape/degree tradeoff. In order
to model data with complicated structure, the degree of
the model becomes unduly inflated, and so the associated
number of coefficients becomes unduly large. This
can result in highly unstable models.
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Rational Function Models
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A rational function model is a generalization of the
polynomial model. Rational function models contain
polynomial models as a subset (i.e., the case when the
denominator is a constant).
If modeling via polynomial models is inadequate due to any
of the limitations above, you should consider a rational
function model.
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Advantages
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Rational function models have the following advantages.
- Rational function models have a moderately simple
form.
- rational function models are theoretically exact
for high enough degree for the numerator and
denominator. An exact fit can be made if the
degree of the numerator plus the degree of the
denominator is equal to the number of observations
minus one.
- Rational function models are a closed family. As with
polynomial models, this means that rational function
models are not dependent on the underlying metric.
- Rational function models can entertain an extemely
wide range of shapes and behavior in the data.
Specifically, they accomodate a much wider range of
shapes than the polynomial family.
- Rational function models have better interpolatory
properties than polynomial models. Rational functions
are typically smoother and less oscillatory than
polynomial models between exact fit points.
- Rational functions have excellent extrapolatory
powers. Rational functions can typically be tailored
to model the function not only within the domain of
the data, but also so as to be in agreement with
theoretical/asymptotic behavior outside the domain of
interest.
- Rational function models have excellent asymptotic
properties. Rational functions can be either finite
or infinite for finite values, or finite or infinite
for infinite X values. Thus, rational functions
can easily be incorporated into a rational function
model.
- Rational function models can often be used to model
complicated structure with fairly low degree in both
the numerator and denominator. This in turn means
that fewer coefficients will be required compared to
the polynomial model.
- Rational function models are moderately easy
computationally. Although they are a nonlinear model,
rational function models are a particularly easy
nonlinear model to fit.
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Disadvantages
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Rational function models have the following disadvantages.
- The properties of the rational function family are
not as well known to engineers and scientists as those
of the polynomial family. The literature on rational
function family is more limited and the typical
analyst's knowledge of the behavior of various members
of various members of the family is more limited.
From a practical point of view, if the properties of
the family are not well understood, then this
translates into difficulty in answering the following
modeling question:
Given that data has such and such shape, what value
does the analyst choose for the degree of the
numerator and for the degree on the denominator?
- Unconstrained rational function fitting can, at times,
result in undesired nusiance asymptotes (vertically)
due to roots in the denominator polynomial. The range
of X values affected by the function "blowing up"
may be quite narrow, but such asymptotes, when they
occur, are a nuisance for local interpolation in the
neighborhood of the asymptote point. These asymptotes
are easy to detect by a simple plot of the fitted
function over the range of the data. Such asymptotes
should not discourage you from considering rational
function models as a choice for empirical modeling.
These nuisance asymptotes occur occasionally and
unpredictably, but the gain in flexibility of shapes
is well worth the chance that they may occur.
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Starting Values for Rational Function Models
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One common difficulty in fitting nonlinear models is to
find adequate starting values. A major advantage
of rational function models is the ability to compute
starting values using a linear least squares fit.
To do this, choose p points from the
data set, where p is the number of
parameters in the rational model. For example, given
the linear/quadratic model
we need to select four representative points.
We then perform a linear fit on the model
Here, pn and
pd are the degrees of the
numerator and denominator respectively and
the X and Y
contain the subset of points, not the full data set.
The estimated coefficients from this linear fit are
used as the starting values for fitting the nonlinear
model on the full data set.
The subset of points should be selected over the range
of the data. It is not critical which exact points
are selected, although you should avoid points that
are obvious outliers.
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