python包 pyGAPS 可用于拟合吸附等温线

上次自己写lamgmuir吸附曲线的时候，我就在想，应该至少会有一个包可以用于计算吸附脱附曲线，果然找到了pyGAPS，搜了一下中文博客貌似没有介绍这个的，于是打算写个博客，汉化的同时，也可以做备忘。

 

首先不用多说，安装用 pip 

pip install pygaps

同时它依赖于numpy, scipy, pandas，matplotlib,  CoolProp四个库（官方推荐了Anaconda,才发现有这个东西）

（基础的有机会在写）

目前让我眼前一亮的是  

model_iso = pg.model_iso(isotherm, model='guess', verbose=True)

isotherm是 设置好的曲线数据以及单温等，通过这个式子，直接可以将实验数据进行各种吸附模型的模拟

Attempting to model using Henry.
Model Henry success, RMSE is 7.419
Attempting to model using Langmuir.
Model Langmuir success, RMSE is 2.120
Attempting to model using DSLangmuir.
Model DSLangmuir success, RMSE is 0.846
Attempting to model using DR.
Model DR success, RMSE is 1.312
Attempting to model using Freundlich.
Model Freundlich success, RMSE is 0.738
Attempting to model using Quadratic.
Model Quadratic success, RMSE is 0.848
Attempting to model using BET.
Model BET success, RMSE is 1.086
Attempting to model using TemkinApprox.
Model TemkinApprox success, RMSE is 2.046
Attempting to model using Toth.
Model Toth success, RMSE is 0.755
Attempting to model using JensenSeaton.
Model JensenSeaton success, RMSE is 0.533
Best model fit is JensenSeaton.

相比origin，手动输入快了不知道多少