Solution 5.1 - Chemometrics: Data Analysis for the Laboratory and Chemical Plant

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  • Published: Jan 1, 2000
  • Channels: Chemometrics & Informatics

1. The standardised parameters are given below. Remember to use the population rather than sample standard deviation.

The graph of cross-validated error versus component number is presented below, and it appears that two components are sufficient for modelling the data.

2. Using two PLS components, the following are the predicted and true data.

The root mean square error is 0.440. Notice that this is most usually obtained by taking the square root of the sum of squares of the residuals divided by 10 rather than 13 since 3 degrees of freedom are lost due to the 2 PCs and due to centring.

3. The graph of predicted versus observed is given below. Although there is not a perfect correlation, it nevertheless suggests that there is a reasonable trend and so the biological property is related to chromatographic retention parameters.

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