Add rescaling of reference scales in EchemdbEntry #115
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| """ | ||
| field_name = field_name or "E" |
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Is an arbitrary field_name necessary in the frame of echemdb?
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Sure, for example, you could have a potential given for a ring electrode or the counter electrode that you might want to shift as well.
Co-authored-by: Johannes Hermann <linuxrider@web.de>
| @dataclass(frozen=True) | ||
| class ReferenceElectrodeEntry: # pylint: disable=too-many-instance-attributes | ||
| """ | ||
| Represents an entry with a value of a specified reference electrode. |
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"entry" as in :class:Entry? Just trying to understand.
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No this is an entry within a reference electrode. So for each electrode one can find different values in the literature. Each entry provides such a value, including its source and additional details.
| "entries": [ | ||
| { | ||
| "value": 0.000, | ||
| "preferred": True, |
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I don't understand the "science" here. But that preferred looks really odd. Why not just always say that the first one is the preferred one?
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I named it now "standard" with a value "ECHEMDB-2026". This relates to the approach used by astropy to indicate the CODATA standard for SI units.
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| **Added:** | |||
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| * Added `unitpackage.electrochemistry.reference_electrodes` with contains reference electrode data and a dataclass to interact with the data, including functions to shift the potentials between different reference scales. | |||
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| * Added `unitpackage.electrochemistry.reference_electrodes` with contains reference electrode data and a dataclass to interact with the data, including functions to shift the potentials between different reference scales. | |
| * Added `unitpackage.electrochemistry.reference_electrodes` witch contains reference electrode data and a dataclass to interact with the data, including functions to shift the potentials between different reference scales. |
| EXAMPLES | ||
| >>> from unitpackage.electrochemistry.reference_electrode import ReferenceElectrode | ||
| >>> ref = ReferenceElectrode("Ag/AgCl-sat") # doctest: +NORMALIZE_WHITESPACE | ||
| """ | ||
| return f"{self.data}" |
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Is this example incomplete?
Co-authored-by: Johannes Hermann <linuxrider@web.de>
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Checklist
doc/news/.Fixes #101
Fixes #107
So far we have the following reference electrodes in the echemdb database for aqueous systems, which have to be accounted for:
['RHE', 'SHE', 'SCE', 'Ag/AgCl', 'Hg/HgO/0.1M NaOH']Ag/AgClmight pose a problem, since the concentration is not given.Hg/HgO/0.1M NaOHmust be implemented. As long as we do not deconvolute the names, we should for the few cases simply add the offset. Reference values can be found here for all kinds of electrolytes: https://pubs.acs.org/doi/10.1021/acscatal.2c05655unitpackage.entry.Entry