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Guidelines for reporting

FOCUS Degradation Kinetics, Ton van der Linden, January 27, 2005. Guidelines for reporting. Outline. Data Fitting software package model and settings parameters and restrictions statistics Results tables graphs statistics. Data. Data handling

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Guidelines for reporting

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

  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 Outlier, Grubb’s 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 STOPTIME=100 DT = 0.001 d/dt (Y) = if time < 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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