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    Kemometrik - Curve Fit Dan Regresi Linier 01

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    Fitri Ainun
    The document describes techniques for curve fitting discrete data to obtain estimates between data points. It discusses two approaches for curve fitting: least squares regression which derives a single curve representing general data trends, and interpolation which passes curves through each precise data point. In chemistry, curve fitting is used for trend analysis and hypothesis testing by comparing mathematical models to measured data. Linear regression fits a straight line to paired data by minimizing the residual errors between the line and data points to determine the slope and intercept coefficients. The quality of fit is assessed using coefficients of determination and correlation. An example demonstrates determining coefficients and residual errors for a linear regression line of best fit.

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    Kemometrik - Curve Fit Dan Regresi Linier 01

    Uploaded by

    Fitri Ainun
    12 views25 pages
    The document describes techniques for curve fitting discrete data to obtain estimates between data points. It discusses two approaches for curve fitting: least squares regression which derives a single curve representing general data trends, and interpolation which passes curves through each precise data point. In chemistry, curve fitting is used for trend analysis and hypothesis testing by comparing mathematical models to measured data. Linear regression fits a straight line to paired data by minimizing the residual errors between the line and data points to determine the slope and intercept coefficients. The quality of fit is assessed using coefficients of determination and correlation. An example demonstrates determining coefficients and residual errors for a linear regression line of best fit.

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    Kemometrik - Curve fit dan regresi linier 01

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    The document describes techniques for curve fitting discrete data to obtain estimates between data points. It discusses two approaches for curve fitting: least squares regression which derives a single curve representing general data trends, and interpolation which passes curves through each precise data point. In chemistry, curve fitting is used for trend analysis and hypothesis testing by comparing mathematical models to measured data. Linear regression fits a straight line to paired data by minimizing the residual errors between the line and data points to determine the slope and intercept coefficients. The quality of fit is assessed using coefficients of determination and correlation. An example demonstrates determining coefficients and residual errors for a linear regression line of best fit.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    12 views25 pages

    Kemometrik - Curve Fit Dan Regresi Linier 01

    Uploaded by

    Fitri Ainun
    The document describes techniques for curve fitting discrete data to obtain estimates between data points. It discusses two approaches for curve fitting: least squares regression which derives a single curve representing general data trends, and interpolation which passes curves through each precise data point. In chemistry, curve fitting is used for trend analysis and hypothesis testing by comparing mathematical models to measured data. Linear regression fits a straight line to paired data by minimizing the residual errors between the line and data points to determine the slope and intercept coefficients. The quality of fit is assessed using coefficients of determination and correlation. An example demonstrates determining coefficients and residual errors for a linear regression line of best fit.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
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    of 25

    Curve Fitting dan

    Regresi Linier
    KIM 357 – Kemometrika
    Departemen Kimia FMIPA IPB
    [email protected]
    Curve Fitting

    Describes techniques to fit curves (curve fitting) to discrete data to


    obtain intermediate estimates.
    There are two general approaches for curve fitting:
     Least Squares regression:
    Data exhibit a significant degree of scatter. The strategy is to
    derive a single curve that represents the general trend of the data.
     Interpolation:
    Data is very precise. The strategy is to pass a curve or a series of
    curves through each of the points.
    Curve Fitting

    In Chemistry, two types of applications are encountered:


     Trend analysis. Predicting values of dependent variable, may
    include extrapolation beyond data points or interpolation between
    data points.

     Hypothesis testing. Comparing existing mathematical model with


    measured data.
    Curve Fitting
    Curve Fitting: Techniques

     Where does this given function Measured Variable = f (Physical


    Variable) come from in the first place?
     Analytical models of phenomena (e.g. equations from physics)
     Create an equation from observed data
     Curve fitting - capturing the trend in the data by assigning a single
    function across the entire range.
    Curve Fitting: Techniques

    A straight line is described generically by


     Given the general form
    of a straight line
    f ( x ) = ax + b  How can we pick the
    coefficients that best fits
    the line to the data?
    The goal is to identify the  What makes a particular
    coefficients ‘a’ and ‘b’ such that straight line a ‘good’ fit?
    f(x) ‘fits’ the data well
    Linear Regression

    Fitting a straight line to a set of paired observations: (x1, y1), (x2,


    y2),…,(xn, yn).
     y = a0+ a1 x + e
     a1 - slope
     a0 - intercept
     e - error, or residual, between the model and the observations
    Linear Regression : Residual
    Linear Regression : Question ?

    How to find a0 and a1 so that the error would be


    minimum?
    Linear Regression
    Assumptions:
     positive or negative error have the same value (data point is above or
    below the line)
     Weight greater errors more heavily
    • Denote data values as (x, y)
    • Name points on the fitted line as (x, f(x)).

    The error is available at the four data


    points.
    Linear Regression: Least Squares Fit

    n n n
    S r = ∑ e = ∑ ( yi , measured − yi , model) = ∑ ( yi − a0 − a1 xi ) 2
    2
    i
    2

    i =1 i =1 i =1

    n n
    2 2
    min S r = ∑ ei = ∑ ( yi − a0 − a1 xi )
    i =1 i =1

    Yields a unique line for a given set of data.


    Linear Regression: Least Squares Fit

    n n
    2 2
    min S r = ∑ ei = ∑ ( yi − a0 − a1 xi )
    i =1 i =1

    The coefficients a0 and a1 that minimize Sr must satisfy the following


    conditions:

     ∂S r
     ∂a = 0
     0

     ∂S r = 0

     ∂a1
    Linear Regression: Determination of ao and a1

    ∂S r
    = −2∑ ( yi − ao − a1 xi ) = 0
    ∂ao
    ∂S r
    = −2∑ [( yi − ao − a1 xi ) xi ] = 0
    ∂a1
    0 = ∑ yi − ∑ a 0 − ∑ a1 xi
    0 = ∑ yi xi − ∑ a 0 xi − ∑ a1 xi2

    ∑a 0 = na0
    na0 + (∑ xi )a1 = ∑ yi 2 equations with 2 unknowns, can
    be solved simultaneously
    ∑ yi xi = ∑ a 0 xi + ∑ a1 xi2
    Linear Regression: Determination of ao and a1

    n∑ xi yi − ∑ xi ∑ yi
    a1 =
    n ∑ x − (∑ xi )
    2 2
    i

    a0 = y − a1 x
    Error Quantification of Linear Regression

     Total sum of the squares around the mean for the dependent variable, y, is St

    St = ∑ i
    ( y − y ) 2

     Sum of the squares of residuals around the regression line is Sr

    n n
    S r = ∑ e = ∑ ( yi − ao − a1 xi ) 2
    2
    i
    i =1 i =1
    Error Quantification of Linear Regression

     St-Sr quantifies the improvement or error reduction due to describing


    data in terms of a straight line rather than as an average value.

    2 St − S r
    r =
    St
    r2: coefficient of determination
    r : correlation coefficient
    Error Quantification of Linear Regression

    For a perfect fit:


     Sr= 0 and r = r2 =1, signifying that the line explains 100 percent of
    the variability of the data.
     For r = r2 = 0, Sr = St, the fit represents no improvement.
    Least Squares Fit of a Straight Line: Example

    Fit a straight line to the x and y values in the following Table:

    xi yi xiyi xi2
    ∑ xi = 28 ∑ yi = 24.0
    1 0.5 0.5 1

    2 2.5 5 4
    2
    ∑ i = 140
    x ∑ xi yi = 119.5
    3 2 6 9
    2 8
    4 4 16 16
    x = =4
    5 3.5 17.5 25 7
    6 6 36 36
    2 4
    7 5.5 38.5 49 y= = 3.4 2 8 5
    7
    28 24 119.5 140
    Least Squares Fit of a Straight Line: Example (cont’d)

    n∑ xi yi − ∑ xi ∑ yi
    a1 =
    n∑ x − (∑ xi )
    2 2
    i

    7 × 119.5 − 28 × 24
    = 2
    = 0.8392857
    7 × 140 − 28
    a0 = y − a1 x
    = 3.428571 − 0.8392857 × 4 = 0.07142857
    Y = 0.07142857 + 0.8392857 x
    Least Squares Fit of a Straight Line: Example (cont’d)

    ^
    2
    xi yi (yi − y) e = ( yi − y ) 2
    2
    i
    1 0.5 8.5765 0.1687 S t = (
    ∑ i y − y )2
    = 22.7143
    2 2.5 0.8622 0.5625
    S r = ∑ ei = 2.9911
    2
    3 2.0 2.0408 0.3473
    4 4.0 0.3265 0.3265
    5 3.5 0.0051 0.5896 St − S r
    2
    6 6.0 6.6122 0.7972 r = = 0.868
    St
    7 5.5 4.2908 0.1993
    28 24.0 22.7143 2.9911 2
    r= r = 0.868 = 0.932
    Least Squares Fit of a Straight Line: Example (Error Analysis)

    •The standard deviation (quantifies the spread around the mean):

    St 22.7143
    sy = = = 1.9457
    n −1 7 −1
    •The standard error of estimate (quantifies the spread around the regression line)

    Sr 2.9911
    sy / x = = = 0.7735
    n−2 7−2
    Because S y /,x < S y the linear regression model has good fitness
    Linearization of Nonlinear Relationships

    • The relationship between the dependent and independent


    variables is linear.
    • However, a few types of nonlinear functions can be transformed
    into linear regression problems.
    The exponential equation.
    The power equation.
    The saturation-growth-rate equation
    Software
    Terimakasih

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