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6.50 MODEL SUMMARY
6.50 6 75 7.00 7.25 7.50 7.75 8.00 8.25 850
Measure pH
R! 0.996 0.991
FIGURE 3. Predicted pH values of 78 mixtures (from the CCD experiments)
0.995 0.985
using the DSD model, and the predicted pH values of 13 mixtures (from the^ad| ;i'l|
DSD experiments) using the CCD model, to validate both models. n-l«"l 0.992 ;r l-.-l 0.977
without center values for any fac DSD design for N = 4 from Table 1 sive technique for users in the field
tor and are referred to as “vertex and then dropped the last column. 2. Ad vantages are specifically found
runs” by the DSD-inventors [8]. One can clearly see the so-called with regard to confounding vari
Likewise, to increase the power of DSD edge runs and vertex runs ables (note: The term confound
any DSD, one may choose initially (which comes down to cube points), ing, used in statistics, indicates
a design with a larger number of together with the single DSD center that the effects of model terms
factors than necessary (for exam run at the right side of Figure 2. cannot be calculated separately):
ple, in total N+ k factors), and then The advantages of a DSD are as • The main effects are completely
drop the extra k columns [7-9]. follows (For more, see (7-9]): independent of each other, com
For the sake of visualization, a 3-D I.Each factor is analyzed at three pletely independent of two-factor
representation for a DSD with three levels, which makes it possible interactions, and completely inde
factors is shown at the right side of to analyze quadratic effects, and, pendent of quadratic effects (thus,
Figure 2, although a DSD with only thus, to model curvature with a there is no confounding at all)
three factors is not recommended very limited amount of runs, ren • The two-factor interactions are not
[9]. For this visualization, we took the dering DSDs a relatively inexpen completely confounded with other
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els. Visually, one can see that both that the number of active factors is Sam Van Aeken was the team
lead of the analytical services
models adequately predict the pH, limited, so for these cases, the use laboratory at Bayer Crop Science
with some more variation in the caseof definitive screening allows the (Haven 627, Scheldelaan 460,
of the DSD model. In the context engineer to make a shortcut from 2040 Antwerp. Belgium), where
of model validation, the root mean screening straight to optimization. he has been working since 2014.
aTI
Prior to joining the firm, he worked
square error of prediction (RMSEP) It can be expected that the CPI will from 2010 until 2012. as a pro
can be calculated as an estimate of benefit from this latest statistical re cess chemist in Eastman Ghent,
the prediction error [11], using Equasearch, and that definitive screening managing new product trials. He
was later employed at W.R. Grace / DeNeef as a R&0
tion (3): designs will be applied with growing engineer, where he researched new urethane based
frequency over time, especially in grouting systems. Van Aeken graduated as a bio-engi
CPI Six Sigma projects where a lot neer in 2004 at the Vrije Universiteit Brussel and ob
PH.J- tained a Ph.D, in organic chemistry in 2010 with a dis
of factors need to be tested. ■ sertation
RMSEP - i