ASpecD Version 0.6.3

ASpecD is a Python framework for handling spectroscopic data focussing on reproducibility. In short: Each and every processing step applied to your data will be recorded and can be traced back, and additionally, for each representation of your data (e.g., figures, tables) you can easily follow how the data shown have been processed and where they originate from.

What is even better: Actual data processing and analysis no longer requires programming skills, but is as simple as writing a text file summarising all the steps you want to have been performed on your dataset(s) in an organised way.

Released 2021-11-24

Changes

• aspecd.report.Reporter adds template loader for package if package is provided, allowing to override templates from the ASpecD framework within derived packages.
• aspecd.tasks.ReportTask passes through the default package from the recipe to the reporter for overriding templates.
• aspecd.infofile.Infofile: Comment gets converted into a single string
• Dependency change: Jinja >= 3.0
• aspecd.io.TxtImporter handles decimal separator different than dot

Fixes

• aspecd.tasks.Task warns if key in dict (recipe) is no property of the task.
• aspecd.processing.DatasetAlgebra returns shape in error message if shapes differ.
• Processing and analysis tasks issue warning if result name is identical to dataset label
• Ensure window length for Savitzky-Golay filter in aspecd.processing.Filtering to always be odd
• aspecd.processing.CommonRangeExtraction ignores unit of last axis (i.e., intensity) when checking for identical units
• aspecd.utils.ToDictMixin: Added superclass call to preserve mro in dependent subclasses
• Tasks properly handle non-dataset results from recipe
• aspecd.plotting.MultiPlotter sets axis labels when units are empty
• aspecd.processing.Normalisation removes unit from last axis
• aspecd.processing.BaselineCorrection handles zero values in range properly
• aspecd.analysis.AggregateAnalysisStep no longer adds datasets and result to output of to_dict()
• aspecd.tasks.AggregatedAnalysisTask sets correct type in output of to_dict()
• aspecd.tasks.ReportTask does not add empty figure filenames to includes
• aspecd.Tasks.PlotTask preserves labels of drawings
• Recipe history does not contain path to current directory in dataset source