Table 2 Criteria, attributes and their scores used for the quantitative comparison
From: Comparison of software tools for kinetic evaluation of chemical degradation data
Criterion | Attribute | Score I | Score II |
|---|---|---|---|
General information | |||
Licence cost for 3 years | No cost | 10 | 10 |
40 users < 10,000 EUR | 10 | ||
40 users < 30,000 EUR | 5 | ||
10 users < 10,000 EUR | 10 | ||
10 users < 30,000 EUR | 5 | ||
Source code availability | Calculations Open Source | 15 | 15 |
GUI Open Source | 5 | 5 | |
Operating system | Cross-platform | 5 | 5 |
Add-ins | Available | 2 | |
Programmability | Available | 5 | 5 |
Functionality and performance | |||
Number of transformation products that can be modelled | ≥ 4 | 8 | 4 |
≥ 10 | 2 | 6 | |
Unlimited | 10 | ||
Weighting of data points | Possible to implement | 5 | 5 |
Implemented | 5 | 5 | |
Identification of outliers | Implemented | 2 | 2 |
Kinetic models | SFO, FOMC, HS, DFOP | 25 | 10 |
Monod kinetics | 2 | 2 | |
Kinetic endpoints | DT50/DT90, formation fractions | 25 | 10 |
Statistical endpoints | \(\chi ^2\) error level | 10 | 5 |
Confidence intervals | 8 | 5 | |
t test | 10 | 5 | |
Further statistics | Likelihood ratio test | 2 | 2 |
Log transformed rate constants | 2 | 2 | |
DTx with free x | 1 | 1 | |
Kinetic sorption | Possible to implement | 5 | |
Complex models | Forcing data like temperature or moisture | 10 | |
Several compartments possible | 8 | \(^a\) | |
Repeated dosing | 10 | ||
Optimisation algorithms | More than one choice | 10 | |
MCMC possible to add | 10 | ||
MCMC implemented | 0 | 10 | |
Iteratively reweighted least squares | IRLS implemented | 5 | 10 |
Time needed for optimisations | Possibility to abort | 5 | 8 |
Graphical progress display | 5 | 5 | |
Stability | No crashes | 5 | 8 |
Useful error messages | 5 | 5 | |
User interface and usability | |||
Grafical user interface (GUI) | Available | \(^a\) | 15 |
Clickable degradation pathways | 10 | 5 | |
Selection of submodels | 5 | 5 | |
Fixing parameters | Implemented | 5 | 5 |
Easy to use | 5 | 5 | |
Reusable model templates | Storable | 5 | 10 |
Easy to use | 5 | 5 | |
Data import | Possible | 5 | 5 |
Copy and paste from MS Excel\(^{TM}\) | 5 | 10 | |
Documentation and Help | |||
Output | Regulatory information | 10 | 5 |
Information for reproducibility | 5 | 5 | |
Graphics | Save in EMF file format | 2 | 2 |
Zoom with mouse | 3 | 3 | |
Manual or online help | Available | 5 | 8 |
Well structured | 5 | 10 | |
Tutorial | Available | 2 | 2 |
Well structured | 3 | 3 | |
Training by supplier | Kinetics training | 5 | 5 |
Maintenance and development | Contact person | 0 | 5 |
Bug processing | 4 | 4 | |
Public version control system | 2 | 2 | |
Sum of scores | 286 | 341 | |