After almost two years of development, version 3.0 of QSoas is finally out ! It brings in a number of new features.
An expert
mode for fitting
Undoubtedly the most important feature in the new version is a complete upgrade of the fit system, which now features an
expert
mode, turned on by using the
/expert=true option with the fit commands. The expert mode features a command prompt that looks like the normal command prompt, in which it is possible:
- to fix/unfix, set, reset and load ans save parameters;
- export parameters or computed datasets;
- launch the fit;
- select fit engines and configure them;
- list of all the fits that were run in the session with their starting and finishing parameters (see picture), and reuse them;
- run scripts;
- fit data completely non-interactively;
- and, last but not least, perform
parameter space exploration
, which consists in running (automatically) a number of fits with different (random) starting parameters to maximize the chances of finding out the best parameters for the fit, avoiding local minima.
The latter feature is very important when running fits with many parameters. In that case, there are a number of local minima, and it is necessary to try a number of different starting parameters to really find the best parameters. The new parameter space exploration feature makes it much easier than before, with an interface that allows easily finding the best parameters tried so far and reuse them.
A new documentation system
Another very important update is the inclusion of a new, offline, documentation system. The documentation features browsing via table of contents, a command index and text search. It also features the possibility to copy commands from the help to the command prompt, or even run them directly. To top it all, it comes with a series of startup tips that might teach you a thing or two about QSoas (try hitting
Show random
to learn new tricks !).
Many other features
For the full list of changes, please see the
changelog. Apart from the changes described above, these are my favorites:
- running the command from the menu now gives a dialog box for selecting all the arguments and options, which is very useful to discover the possibilities of the various commands;
- features that make the statistics and meta-data much easier to use with commands like
apply-formula, like automatic code completion;
- a new system for permanently storing meta-data using
record-meta;
- a new fit for fitting implicit equations, in which one cannot express \(y = f(x)\), but only \(f(x,y)=0\);
- and, of course, a brand shiny new logo by Marta Meneghello !
To get the new version, you can just download the source code from the
downloads page, where you can also purchase precompiled versions for Windows and MacOS. You can also clone the source from the
GitHub repository.
About QSoas
QSoas is a powerful open source data analysis program that focuses on flexibility and powerful fitting capacities. It is released under the
GNU General Public License. It is described in
Fourmond, Anal. Chem., 2016, 88 (10), pp 5050–5052. Current version is
3.0. You can download its source code
there (or clone from the
GitHub repository) and compile it yourself, or buy precompiled versions for MacOS and Windows
there.
