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Published byAriel Filbeck Modified over 2 years ago

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

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

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

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Data example TimeAmount 0100 110 271 450 730 149 28< LOD 56< LOD Outlier, Grubb’s test, = 0.05 In analysis as 0.5 * LOD Disregarded in kinetic analysis

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Software package identification Examples Berkeley Madonna 8.0.1 (2003) ModelMaker 4 (2004) MATLAB 6.51(2003) –Including toolbox Mfit 4.2 (1999)

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

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

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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

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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

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

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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

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visual assessment

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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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