update citation to include additional authors and contributors. CITAT…

…ION.cff no longer has preferred-citation but references and a message to cite the paper also instead. This plays better with GitHub I think.

CITATION.cff

@@ -1,29 +1,43 @@
 # -----------------------------------------------------------
-# CITATION file created with {cffr} R package, v0.4.1
+# CITATION file created with {cffr} R package, v0.5.0
 # See also: https://docs.ropensci.org/cffr/
 # -----------------------------------------------------------
 
 cff-version: 1.2.0
-message: 'To cite package "volcalc" in publications use:'
+message: 'To cite package "volcalc" in publications, please cite the package and the associated publication (Meredith et al. 2023):'
 type: software
 license: MIT
 title: 'volcalc: Calculate Volatility of Chemical Compounds'
-version: 2.1.0
-abstract: Use this package to calculate estimated relative volatility
-    index values for organic compounds based on functional group
-    contributions.  Calculation uses the SIMPOL.1 method (Prankow and Asher,
-    2008) or modified SIMPOL.1 method as in Meredith et al. (2023).
+version: 2.1.0.9000
+doi: 10.5281/zenodo.8015155
+abstract: Use this package to calculate estimated relative volatility index values
+  for organic compounds based on functional group contributions. Calculation uses
+  the SIMPOL.1 method (Prankow and Asher, 2008) or modified SIMPOL.1 method as in
+  Meredith et al. (2023).
 authors:
 - family-names: Riemer
   given-names: Kristina
-  email: kristinariemer@email.arizona.edu
+  email: [email protected]
   orcid: https://orcid.org/0000-0003-3802-3331
 - family-names: Scott
   given-names: Eric R.
   orcid: https://orcid.org/0000-0002-7430-7879
-doi: 10.5281/zenodo.8015155
-preferred-citation:
-  type: article
+- family-names: Meredith
+  given-names: Laura K.
+  orcid: https://orcid.org/0000-0003-4244-4366
+repository-code: https://github.com/Meredith-Lab/volcalc
+url: https://meredith-lab.github.io/volcalc/
+contact:
+- family-names: Riemer
+  given-names: Kristina
+  email: [email protected]
+  orcid: https://orcid.org/0000-0003-3802-3331
+keywords:
+- cheminformatics
+- chemometrics
+- metabolomics
+references:
+- type: article
   title: Automating methods for estimating metabolite volatility
   authors:
   - family-names: Meredith
@@ -39,17 +53,11 @@ preferred-citation:
   - family-names: Honeker
     given-names: L
   - family-names: LeBauer
-    given-names: David
+    given-names: D
   - family-names: Tfaily
     given-names: M
   - family-names: Krechmer
     given-names: J
-  year: 2023
-  journal: Frontiers in Microbiology
+  year: '2023'
   doi: 10.3389/fmicb.2023.1267234
-date-released: '2023-06-06'
-contact:
-- family-names: Riemer
-  given-names: Kristina
-  email: [email protected]
-  orcid: https://orcid.org/0000-0003-3802-3331
+  journal: Frontiers in Microbiology

DESCRIPTION

@@ -5,7 +5,11 @@ Authors@R: c(
     person("Kristina", "Riemer", , "[email protected]", role = c("aut", "cre", "cph"),
            comment = c(ORCID = "0000-0003-3802-3331")),
     person("Eric R.", "Scott", role = "aut",
-           comment = c(ORCID = "0000-0002-7430-7879"))
+           comment = c(ORCID = "0000-0002-7430-7879")),
+    person("Laura K.", "Meredith", role = "aut",
+           comment = c(ORCID = "0000-0003-4244-4366")),
+    person("S. Marshall", "Ledford", role = "ctb"),
+    person("Tamás", "Stirling", role = "ctb")
   )
 Description: Use this package to calculate estimated relative volatility
     index values for organic compounds based on functional group

NEWS.md

@@ -1,5 +1,9 @@
 # volcalc (development version)
 
+* Added Dr. Laura Meredith as a package author as the concept for volcalc originated from her.
+* Added package contributors S. Marshall Ledford (our main user and beta tester since day 1!) and Tamás Stirling (for help with SMARTS patterns)
+* Updated citation files accordingly
+
 # volcalc 2.1.0
 
 * The manuscript associated with `volcalc` is now published in Frontiers in Microbiology 🎉. DOI: 10.3389/fmicb.2023.1267234

inst/CITATION

@@ -2,8 +2,10 @@ c(
   bibentry(
     bibtype = "Manual",
     title = "volcalc: Calculate Volatility of Chemical Compounds",
+    # I've only included people with the "aut" role to match the default behavior of cffr::cff_write()
     author = c(person("Kristina", "Riemer", comment = c(ORCID = "0000-0003-3802-3331")),
-               person("Eric R.", "Scott", comment = c(ORCID = "0000-0002-7430-7879"))), 
+               person("Eric R.", "Scott", comment = c(ORCID = "0000-0002-7430-7879")),
+               person("Laura K.", "Meredith", role = "aut", comment = c(ORCID = "0000-0003-4244-4366"))),
     year = "2023",
     note = "R package version 2.1.0",
     doi = "10.5281/zenodo.8015155",