references

README.Rmd

@@ -26,7 +26,7 @@ knitr::opts_chunk$set(
 The `volcalc` package allows you to automate calculating estimates of volatility for chemical compounds.
 
 `volcalc` supports "group contribution" methods for estimating volatility that rely on molecular properties such as molecular weight, numbers of certain atoms, and counts of certain functional groups.
-Currently, the only methods implemented are SIMPOL.1 (Pankow & Asher 2008) and a modified version used in Meredith et al. (2023).
+Currently, the only methods implemented are SIMPOL.1 ([Pankow & Asher 2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version used in [Meredith et al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234).
 
 `volcalc` works with either .mol files or [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) strings as input, and supports downloading .mol files directly from [KEGG](https://www.kegg.jp/).
 
@@ -119,9 +119,9 @@ citation("volcalc")
 
 ### References
 
-Pankow, J.F., Asher, W.E., 2008.
-SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds.
-Atmos.
-Chem.
-Phys.
+Pankow, J.F., Asher, W.E., 2008. SIMPOL.1: a simple group contribution
+method for predicting vapor pressures and enthalpies of vaporization of
+multifunctional organic compounds. Atmos. Chem. Phys.
 <https://doi.org/10.5194/acp-8-2773-2008>
+
+Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K., Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating methods for estimating metabolite volatility. Frontiers in Microbiology 14. <https://doi.org/10.3389/fmicb.2023.1267234>

README.md

@@ -29,7 +29,9 @@ volatility for chemical compounds.
 volatility that rely on molecular properties such as molecular weight,
 numbers of certain atoms, and counts of certain functional groups.
 Currently, the only methods implemented are SIMPOL.1 ([Pankow & Asher
-2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version used in [Meredith et al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234).
+2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version
+used in [Meredith et
+al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234).
 
 `volcalc` works with either .mol files or
 [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system)
@@ -179,5 +181,7 @@ method for predicting vapor pressures and enthalpies of vaporization of
 multifunctional organic compounds. Atmos. Chem. Phys.
 <https://doi.org/10.5194/acp-8-2773-2008>
 
-Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K., Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating methods for estimating metabolite volatility. Frontiers in Microbiology 14. <https://doi.org/10.3389/fmicb.2023.1267234>
-
+Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K.,
+Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating
+methods for estimating metabolite volatility. Frontiers in Microbiology
+14. <https://doi.org/10.3389/fmicb.2023.1267234>