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Guidelines for reporting

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Guidelines for reporting. FOCUS Degradation Kinetics, Ton van der Linden, January 27, 2005 ... Berkeley Madonna 8.0.1 (2003) ModelMaker 4 (2004) MATLAB 6.51(2003) ... – PowerPoint PPT presentation

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Title: Guidelines for reporting


1
Guidelines for reporting
  • FOCUS Degradation Kinetics, Ton van der Linden,
    January 27, 2005

2
Outline
  • Data
  • Fitting
  • software package
  • model and settings
  • parameters and restrictions
  • statistics
  • Results
  • tables
  • graphs
  • statistics

3
Data
  • Data handling
  • outliers (reasons, statistical analyses, ..)
  • LOQ / LOD
  • weighting
  • All original values

4
Data example
Time Amount
0 100
1 10
2 71
4 50
7 30
14 9
28 lt LOD
56 lt LOD
Outlier, Grubbs test, ? 0.05
In analysis as 0.5 LOD
Disregarded in kinetic analysis
5
Software package identification
  • Examples
  • Berkeley Madonna 8.0.1 (2003)
  • ModelMaker 4 (2004)
  • MATLAB 6.51(2003)
  • Including toolbox Mfit 4.2 (1999)

6
Package settings
  • Report all user adjustable settings
  • Integration method
  • Optimisation object function
  • Iteration tolerance

7
Kinetic model
  • Implementation in software package
  • Concept
  • Schematic (if applicable)

8
Kinetic model, example
  • Hockey-stick implementation in B.Madonna 8
  • METHOD RK4
  • STARTTIME 0
  • STOPTIME100
  • DT 0.001
  • d/dt (Y) if time lt tb then - k1 Y else -k2
    Y
  • Init Y 100.
  • k1 0.01
  • k2 0.1
  • tb 10

9
Parameters, etc
  • Report
  • fixed values
  • initial values of fitted
  • substances
  • parameters
  • restrictions on parameters
  • At least two different sets of initial values
    should be used in order to check for global
    minimum in optimisation routine

10
Statistics
  • name of test
  • principle
  • confidence level
  • reference
  • Statistical software package
  • name
  • version
  • reference

11
Results
  • Table with DT / DegT values
  • uncertainty
  • extrapolation beyond experimental data
  • Visual
  • plot of predicted and fitted values vs time
  • plot of residuals
  • Statistical
  • ?2 of the fit
  • uncertainty measures of parameters

12
visual assessment
13
Conclusions
  • A report of kinetic analyses contains
  • all information necessary to allow independent
    duplication of the results and verification with
    an alternative package
  • all diagrams and statistical measures
    underpinning intermediate and final results
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