Electrolyte database manager
Project description
electrolytes
electrolytes provides command-line and programatic access to a database of electrolytes and their properties. It includes 518 components by default (see credits). The package covers basic management of the database, including support for storing user-defined electrolytes.
Developed for use with the electroMicroTransport
toolbox for simulation of electromigrative separations.
Installation
Install with pip:
$ python3 -m pip install electrolytes
electrolytes requires Python 3.6 or later, and a relatively recent version of pip (pip may be upgraded with python3 -m pip install --upgrade pip
).
Command-line usage
Invoke the electrolytes
command-line application to search the database, find the details of a particular component, or to add/remove user-defined components. In your terminal, run:
$ electrolytes
or, alternatively:
$ python3 -m electrolytes
Add the --help
flag to learn what options are available.
Python API
The Python API is provided for electroMicroTransport
case setup scripts.
from electrolytes import database, Properties
You can directly use database
as if it were a dict
(technically, it is a MutableMapping
), mapping component names to their properties (Properties
class). Extra methods are also defined:
def user_defined(self) -> Iterable[str]: ...
def is_user_defined(self, name: str) -> bool: ...
Component names are case insensitive and will be automatically converted to all uppercase. Any components added (or removed) will be saved for the current operating system user. Default components cannot be changed or removed (expect a ValueError
if you try).
The public stubs of the Properties
class are:
class Properties:
def __init__(self,
mobilities: Sequence[Optional[float]],
pkas: Sequence[Optional[float]]): ...
def mobilities(self) -> Sequence[float]: ...
def pkas(self) -> Sequence[float]: ...
def diffusivity(self) -> float: ...
with all sequences of length 6 (for +3, +2, +1, -1, -2, -3 respectively). Mobilities and diffusivities are in SI units.
Data credits
Electrolyte data taken from the Simul 6 [1] application (homepage, GitHub). The dataset of different electrolytes was originally compiled by Prof. Hirokawa [2].
[1]: GAŠ, Bohuslav; BRAVENEC, Petr. Simul 6: A fast dynamic simulator of electromigration. Electrophoresis, 2021. DOI: 10.1002/elps.202100048
[2]: HIROKAWA, Takeshi, et al. Table of isotachophoretic indices: I. Simulated qualitative and quantitative indices of 287 anionic substances in the range ph 3–10. Journal of Chromatography A, 1983, vol. 271, no 2, p. D1-D106. DOI: 10.1016/S0021-9673(00)80225-3
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