PyIRoGlass v0.6.1!

README.md

@@ -6,6 +6,7 @@
 [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/SarahShi/PyIRoGlass/blob/main/PyIRoGlass_RUN_colab.ipynb)
 [![Python 3.8](https://img.shields.io/badge/python-3.8+-blue.svg)](https://www.python.org/downloads/release/python-380/)
 [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
+[![DOI](https://zenodo.org/badge/406815894.svg)](https://zenodo.org/doi/10.5281/zenodo.10883628)
 
 PyIRoGlass is a Bayesian MCMC-founded Python algorithm, written in the open-source language Python3, for determining $\mathrm{H_2O}$ and $\mathrm{CO_2}$ species concentrations in the transmission FTIR spectra of basaltic to andesitic glasses. We leverage a database of naturally degassed melt inclusions and back-arc basin basalts to delineate the fundamental shape and variability of the baseline underlying the $\mathrm{CO_{3}^{2-}}$ and $\mathrm{H_2O_{m, 1635}}$ peaks, in the mid-infrared region. PyIRoGlass employs Bayesian inference and Markov Chain Monte Carlo sampling to fit all probable baselines and peaks, solving for best-fit parameters and capturing covariance to offer robust uncertainty estimates.
 
@@ -29,6 +30,4 @@ Make sure that you keep up with the latest version of PyIRoGlass. To upgrade to
 
 ```
 pip install PyIRoGlass --upgrade
-```
-
-## Using Published FTIR Spectra
+```

docs/Changelog.rst

@@ -4,7 +4,7 @@ Change Log
 
 Version 0.6.1
 =============
-Update composition-dependent epsilon inversions to add Shi et al., 2024 values for H2Ot, 3550 and carbonate, slight correction. Correct data export paths in calculate_baselines and calculate_concentrations. Update PC vector creation 
+Update composition-dependent epsilon inversions to add Shi et al., 2024 values for H2Ot, 3550 and carbonate, slight correction. Correct data export paths in calculate_baselines and calculate_concentrations. Update PC vector creation.
 
 
 Version 0.5.2