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As the name says, the ASpecD framework in itself only provides the scaffold for applications aiming at reproducible processing and analysis of spectroscopic data. However, that does not mean that you need to start from scratch when implementing a Python package for your preferred spectroscopic method. ASpecD comes with (some) “batteries included”, namely an increasing list of generally applicable processing and analysis steps.
Writing applications based on the ASpecD framework should be fairly straight-forward once familiar with its concepts.
Most users of a package based on the ASpecD framework will not bother about how to further develop these packages. They will usually only work with the package by means of “recipe-driven data analysis”. However, if you are interested in writing or further developing packages for the analysis of spectroscopic data based on the ASpecD framework, continue reading.
Before you start¶
ASpecD is all about reproducible data analysis, hence more reproducible and reliable science. Therefore, before you start writing your own applications based on the ASpecD framework, make sure to have a minimal infrastructure available and use it for your developments. Without a version control system (VCS) and a scheme for version numbers that you follow thoroughly, fundamental aspects of the ASpecD framework simply won’t work. Additionally, do choose an appropriate license for your program. After all, the time frame of reproducibility is not the typical length of a PhD thesis, but rather decades.
If you have experience already with version control systems and version numbering schemes, go ahead with what you are familiar with. However, if you fancy some hints what to use, here are our suggestions:
This is what ASpecD is developed with and what it uses – for good reasons.
How to start¶
Generally, you will probably start off with deciding about a name for your application. Names, particularly for programs and packages, need care in choosing. It is a good idea to check the Python Package Index for similar packages and possible name clashes, in case you plan to eventually publish your package there (always a good idea to keep in mind).
For the sake of argument, we will choose the name “spectro” for the hypothetic new package here. Of course, you will never choose this name for an actual package, as it is pretty meaningless. Hence, a good choice here…
Having decided upon a name for your new package, continue by creating a basic directory structure and a Python virtual environment for your package, and installing the ASpecD framework 1 (and your package) within this virtual environment. The basic directory structure of your new package may look like follows:
spectro ├── docs ├── spectro │ ├── __init__.py │ ├── analysis.py │ ├── dataset.py │ ├── io.py │ ├── metadata.py │ ├── plotting.py │ └── processing.py ├── tests │ ├── test_analysis.py │ ├── test_dataset.py │ ├── test_io.py │ ├── test_metadata.py │ ├── test_plotting.py │ └── test_processing.py ├── LICENSE ├── README.rst ├── Requirements.txt ├── setup.py └── VERSION
To create the virtual environment and install ASpecD and your package, open a terminal and type something like the following commands:
python3 -m venv spectro_venv source spectro_venv/bin/activate pip install aspecd
Make sure to install your package in an editable fashion, using the
-e switch of the
pip install -e spectro
With this, you should be ready to start developing your application.
Before starting to write your own classes, make sure that you have obtained a decent understanding of the role and interactions of each of the different classes in the ASpecD framework. Many aspects rely on “convention over configuration”, and therefore, it is crucial to understand and follow these conventions, as detailed in the API documentation. The ultimate goal of a good object-oriented design is a set of coherent and loosely-coupled classes and units that allow to easily extend and modify a program in response to new requirements. Whereas far from perfect, the ASpecD framework tries to follow these guidelines as set out in the respective literature.
Probably the most fundamental unit of the ASpecD framework is the dataset. Hence, you should first create a dataset class of your own that inherits from the dataset class of the ASpecD framework. Here, we assume that you start with experimental datasets, as opposed to datasets containing calculated data. Therefore, create a module named
dataset and include the following code:
import aspecd class ExperimentalDataset(aspecd.dataset.ExperimentalDataset): def __init__(self): super().__init__()
This was easy, and in most cases, this is all you need to do to have a full-fledged dataset. Of course, you should document your newly created dataset class appropriately. Make sure to obey the rules laid out in PEP 257.
However, life is a bit more complicated to get things working properly and to be able to actually work on data. Next steps include creating importers for raw data and metadata, and creating appropriate metadata classes for storing these metadata within the dataset. Eventually, this means that you will need to modify your newly created dataset class very slightly to reflect the changes you made to your metadata. For details, see the metadata section below.
To actually be able to work on (numeric) data and to store them together with their accompanying metadata in a dataset, you need to write importer classes specific for each type of raw data. To do so, create a module named
io and include the following code:
import aspecd class DatasetImporter(aspecd.io.DatasetImporter): def __init__(self, source=''): super().__init__(source=source) def _import(self): # And here goes your code actually importing the data and metadata
Of course, you need to add appropriate code to the non-public function
_import of the importer class you just created. And if you have more than one type of raw data, make sure to give your classes better names than just “DatasetImporter”. Even if you start with one type of raw data, naming the importer class closer to the actual file format is always helpful. This prevents you from having to change your depending code later on.
The importer should make sure not only to import the numeric data appropriately into the dataset object (they go into its
data.data attribute), but to also create appropriate axes and to read the metadata accompanying the (raw) data. For the necessary structures within the dataset’s
metadata attribute and how to eventually fill the metadata into this hierachy of objects, see the metadata section.
In the (usual) case where you have more than one raw format data are stored in, you would like to create a single class that takes care of returning the correct importer, given a string specifying the source of the data. This is what factories are good for: Returning different subtypes of a common basetype depending on the particular needs. To achieve this for the importers of your application, create a class
DatasetImporterFactory that inherits from
import aspecd class DatasetImporterFactory(aspecd.io.DatasetImporterFactory): def _get_importer(self, source): # And here goes your code actually choosing the correct importer
metadata attribute of the (experimental) dataset is actually an instance of
aspecd.metadata.ExperimentalDatasetMetadata that in itself contains a list of attributes found in any case, namely general information about the measurement (
measurement), the sample (
sample) and the temperature control (
temperature_control). Each of these attributes are instances of their respective classes defined as well within the ASpecD framework.
In order to store all the metadata usually contained in files written at the time of data acquisition, you will need to create additional metadata classes and extend
aspecd.metadata.ExperimentalDatasetMetadata by writing your own “ExperimentalDatasetMetadata” class subclassing the one from the ASpecD framework:
import aspecd class ExperimentalDatasetMetadata(aspecd.metadata.ExperimentalDatasetMetadata): def __init__(self, path=''): super().__init__() # Add here attributes that are instances of your metadata classes
Your metadata classes should be based on the generic
aspecd.metadata.Metadata class. Additionally, all physical quantities appearing somewhere in your metadata should be stored in objects of the class
aspecd.metadata.PhysicalQuantity. Note that it might be useful to define the attributes in each of the metadata classes in the order they would be contained in a metadata file and should be included in a report. The
aspecd.metadata.Metadata class provides means to include the information contained in its attributes that preserves the order in which they were originally defined within the respective class.
Eventually, you will need to extend your
Dataset class that you have defined as described in the corresponding section accordingly:
import aspecd class ExperimentalDataset(aspecd.dataset.ExperimentalDataset): def __init__(self): super().__init__() self.metadata = ExperimentalDatasetMetadata()
Once you have created all the necessary classes for the different groups of metadata, the actual import of the metadata can become quite simple. The only prerequisite here is to have them initially stored in a Python dictionary whose structure resembles that of the hierarchy of objects contained in your
ExperimentalDatasetMetadata class. Therefore, make sure that at least the top-level keys of this dictionary have names corresponding to the (public) attributes of your
ExperimentalDatasetMetadata class. 2
The organisation of metadata in a metadata file that gets created during measurement and the representation of the very same metadata within the
Dataset class need not be the same, and they will most probably diverge at least over time. To nevertheless be able to map the metadata read from a file and contained in a dictionary (ideally in a
collections.OrderedDict), there exists the
aspecd.metadata.MetadataMapper class allowing to map the dictionary to the structure of the class hierarchy in your
Once you have a dictionary, e.g.
metadata_dict, with all your metadata and with (top-level) keys corresponding to the the attributes of your
ExperimentalDatasetMetadata class, you can import the metadata into your dataset with just one line:
All your metadata classes share this very same method, as long as they are based on
aspecd.metadata.Metadata. This allows to traverse the dictionary containing your metadata.
from_dict() method is rather forgiving, only copying those values of the dict to the corresponding metadata object that are attributes of the object, and neither caring about additional keys in the dictionary nor additional attributes in the object. Therefore, it is your sole responsibility to check that the metadata contained in the dictionary and your metadata classes have corresponding keys/attributes.
After having created classes for the dataset and storing the accompanying metadata, it is time to think of processing your data. As set out in the introduction already in quite some detail, reproducibility is both, at the heart of good scientific practice as well as the ASpecD framework.
Therefore, both, as a developer writing analysis software based on the ASpecD framework as well as its user, you need not bother about such aspects as having processing steps writing a history containing all their parameters. All you need to do is to subclass
aspecd.processing.SingleProcessingStep (in most cases, and in some rare cases
aspecd.processing.MultiProcessingStep) and adhere to a few basic rules when implementing your own data processing classes.
Let’s assume for simplicity that you want to write a processing step called “MyProcessing”. Generally, you would start out creating a module
processing within your Python project, if it does not exist already, and add some basic code to it:
import aspecd.processing class MyProcessing(aspecd.processing.SingleProcessingStep): def __init__(self): super().__init__() self.description = 'My processing step' self.undoable = True def _perform_task(self): # And here goes your code performing the actual processing step
A few comments on this code stub:
Always set the
descriptionattribute appropriately, as it gets stored in the history and is intended to give the user a first impression of what the processing step was good for. Be concise. More than about 60 characters are definitely too exhaustive.
Usually, the processing steps are undoable, hence, set the attribute
undoableappropriately. For safety reasons, it is set to
Falsein the base class.
Store all parameters, implicit and explicit, in the public attribute
ProcessingStepclass. This application of the “convention over configuration” strategy greatly facilitates automatic processing of your data and proper handling of the history.
Put all the actual processing into the
_perform_task()method. Usually, this will contain a series of calls to other non-public methods performing each their respective part of the processing step.
Your classes inheriting from
aspecd.processing.ProcessingStepshould have no more public attributes than their parent class.
Put all your processing steps into the
processingmodule, as this is a prerequisite for reproducing your data processing afterwards. This is another application of the “convention over configuration” strategy greatly facilitating the automatic handling of your data.
If you need to sanitise the parameters before applying the actual processing step to your data, override the non-public method
_sanitise_parameters() that will be called straight before
_perform_task() when calling the
process() method on either the
ProcessingStep object or the
Dataset object. Furthermore, if you need to set some default parameters, override the non-public method
_set_defaults() that will be called even before
_sanitise_parameters(). Therefore, a more complex example of a processing step could look like this:
import aspecd.processing class MyProcessing(aspecd.processing.SingleProcessingStep): def __init__(self): super().__init__() self.description = 'My processing step' self.undoable = True self.parameters["type"] = None @staticmethod def applicable(dataset): return len(dataset.data.axes) <= 3 def _sanitise_parameters(self): if not self.parameters["type"]: raise ValueError("No type provided.") def _perform_task(self): # And here goes your code performing the actual processing step
As processing steps tend to become complex, at least from a programmer’s perspective if parameters need to be checked, and easily if you need to deal with different cases such as 1D and ND with N>1 separately, developing these classes test-first (i.e., applying test-driven development, TDD) is a good idea and will help you and your users being confident in the correct functioning of your code.
From own experience implementing a list of concrete processing steps in the ASpecD framework, the following steps provided useful and may serve as a starting point for own developments:
import unittest import spectro.processing class TestMyProcessingStep(unittest.TestCase): def setUp(self): self.processing = spectro.processing.MyProcessingStep() def test_instantiate_class(self): pass def test_has_appropriate_description(self): self.assertIn('<whatever describes it>', self.processing.description.lower()) def test_is_undoable(self): self.assertTrue(self.processing.undoable)
A few comments on this code stub:
unittestmodule of the Python standard library and make yourself familiar with its basic operation and features if not already done.
Import your module you want to test.
Write (at least) one test class for each class you want to test, adhering to a strict naming convention, starting with
Testand containing the name of the class you want to test. This class needs to inherit from
Always use a method
setUpthat at least instantiates an object of your processing step class and assigns it to the attribute
self.processing. This convention makes it very convenient to test your processing steps and to decouple the actual test code (in the test methods of your test class) from the name of the class under test—very helpful for some “copy&paste” with modifications afterwards.
Always start with instantiating your class as a first test. Only then start to implement the class.
Always test for the appropriate description in the parameter
descriptionand for the correct setting of the flag
Of course, this only gets you started, and until now, we have not tested a single line of code actually processing your data. The latter of course highly depends on your actual processing step. But there are usually a few more things to test before you start implementing the actual processing step. This includes applicability to a certain type of datasets, mostly this is a check for the dimensions of your data, and the corresponing code needs to be implemented in
aspecd.processing.ProcessingStep.applicable(). Other things contain tests for correct parameters, with the corresponding code being implemented in
aspecd.processing.ProcessingStep._sanitise_parameters(). The latter can involve quite a number of tests, and the better you test here, the better the user experience will become. Taking into account the same aspects as shown above in the second example for implementing a processing step, your additional tests may be:
import unittest import numpy as np import spectro.processing class TestMyProcessingStep(unittest.TestCase) # All the code from above, including setUp def test_process_with_3d_dataset_raises(self): self.dataset.data.data = np.random.random([5, 5, 5]) with self.assertRaises(aspecd.exceptions.NotApplicableToDatasetError): self.dataset.process(self.processing) def test_process_without_type_parameter_raises(self): with self.assertRaisesRegex(ValueError, "No type provided"): self.dataset.process(self.processing)
Of course, you need to import numpy in this case, for having the data assigned random numbers in this case, but you will anyway often use numpy for your actual processing. Furthermore, you can see here why not defining the standard parameters for a processing step in the
setUp method is quite helpful, as it helps you see in your tests explicitly how to actually use your class. Using
assertRaisesRegex is a good idea to enforce sensible error messages of the exceptions raised. For more details, you may have a look into the test classes of the ASpecD framework for now.
Of course, there is much more to a full-fledged application for processing and analysis of spectroscopic data, but the steps described so far should get you somehow started.
Additional aspects you may want to consider and that will be detailed here a bit more in the future include:
Reports based on pre-defined templates
Recipe-driven data processing and analysis
Note that at least for older metadata files in the author’s lab, the block named “General” needs to be renamed into “measurement” in the dictionary containing the metadata to correspond to the
_import()method will consist of calls to other (non-public) methods of your
Datasetclass. Typical use cases would be methods for importing numeric data and metadata, respectively. This is, however, just the usual general advice for small functions/methods with statements that all share the same level of abstraction. See the appropriate literature for more details on this topic.