A few ideas how to develop the project further, currently a list as a reminder for the main developers themselves, in no particular order, though with a tendency to list more important aspects first:
For version 0.9¶
Metadata for data acquisition: document info file/refer to publication (and add reference in infofile module documentation)
Add “Best Practices” section showing data publications using derived packages (currently only one: Järsvall et al., Chem. Mater. 2022)?
Importer/ImporterFactory should issue a warning if no dataset could be loaded, rather than silently continuing, as this often leads to downstream problems and exceptions thrown.
Colorbar for 2D plotter
(Arbitrary) lines in plot, e.g. to compare peak positions
Need to decide whether this goes into plotter properties or gets handled as proper annotations; probably the former, but a good starting point to think about the latter.
CombineDatasets: combine data from several datasets into a single dataset; parameters allowing to define the axis values/quantity/unit, possibly even from given metadata; to decide: How to handle metadata that might be invalidated?
MetadataUpdate/MetadataChange: Change metadata of a given dataset from within a recipe. Useful in case datasets contain (known) spurious or otherwise inappropriate metadata. (Metadata are provided manually and are therefore prone to human errors).
Add loggers from other modules (than task) and derived packages
Add export tasks to dataset tasks
Recipe-driven data analysis:
Better handling of automatically generated filenames for saving plots and reports: unique filenames; using the label rather than the source (id) of the dataset
Handling of results: automatically add datasets to dataset list? How to deal with result labels identical to existing datasets?
Sub-recipes that can be included in recipes
Allows for creating a library of recipes for rather complex tasks that can simply be called as single step from another recipe
Operating on recipes, i.e. report on all tasks in a recipe
Adding arbitrary dict representations of properties of datasets/results to context
Looking for templates in user directory
How to debug a recipe?
Better document command-line options of the “serve” command
For later versions¶
dict, as starting with Python 3.7, dicts preserve the insertion-order of the keys.
Switch in recipe settings for applying a style to all plots
graphical annotations for characteristic points (and distances, areas?)
Remaining basic processing and analysis steps:
denoising (via SVD or similar)
SNREstimation with explicitly providing noise (using both, processing and analysis)
for ND with N>2
different types of interpolation
Templates for creating derived packages
Plotter: Factory to create single plots of each given dataset.
Basic maths in values of recipes (ranges, basic numpy functions)?
May impair the platform-independence of the recipe (i.e., tying it to Python/NumPy)
A list of todos, extracted from the code and documentation itself, and only meant as convenience for the main developers. Ideally, this list will be empty at some point.
How to handle noisy data in case of area normalisation, as this would probably account for double the noise if simply taking the absolute?
Make type of interpolation controllable
Check for ways to make it work with ND, N>2
Make type of interpolation controllable
Make number of points controllable (in absolute numbers as well as minimum and maximum points with respect to datasets)
There is a number of things that are not yet implemented, but highly recommended for a working recipe-driven data analysis that follows good practice for reproducible research. This includes (but may not be limited to):
Parser for recipes performing a static analysis of their syntax. Useful particularly for larger datasets and/or longer lists of tasks.
Can recipes have LOIs themselves and therefore be retrieved from the extended data safe? Might be a sensible option, although generic (and at the same time unique) LOIs for recipes are much harder to create than LOIs for datasets and alike.
Generally, the concept of a LOI is nothing a recipe needs to know about. But it does know about an ID of any kind. Whether this ID is a (local) path or a LOI doesn’t matter. Somewhere in the ASpecD framework there may exist a resolver (factory) for handling IDs of any kind and eventually retrieving the respective information.