From b104c70a4fc6cbb1f263a916775c9de1a0d2f62a Mon Sep 17 00:00:00 2001 From: Eric Scott Date: Fri, 15 Dec 2023 12:07:58 -0700 Subject: [PATCH] update citation to include additional authors and contributors. CITATION.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 | 48 ++++++++++++++++++++++++------------------ DESCRIPTION | 6 +++++- NEWS.md | 4 ++++ inst/CITATION | 4 +++- man/volcalc-package.Rd | 7 ++++++ 5 files changed, 47 insertions(+), 22 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index 5808ba0..7499318 100644 --- a/CITATION.cff +++ b/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: kristinariemer@arizona.edu 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: kristinariemer@arizona.edu + 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: kristinariemer@email.arizona.edu - orcid: https://orcid.org/0000-0003-3802-3331 + journal: Frontiers in Microbiology diff --git a/DESCRIPTION b/DESCRIPTION index 60c95a5..89f634d 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -5,7 +5,11 @@ Authors@R: c( person("Kristina", "Riemer", , "kristinariemer@arizona.edu", 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 diff --git a/NEWS.md b/NEWS.md index c5887f3..79bcb0e 100644 --- a/NEWS.md +++ b/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 diff --git a/inst/CITATION b/inst/CITATION index f567f71..19fd277 100644 --- a/inst/CITATION +++ b/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", diff --git a/man/volcalc-package.Rd b/man/volcalc-package.Rd index 5367094..db8c285 100644 --- a/man/volcalc-package.Rd +++ b/man/volcalc-package.Rd @@ -24,6 +24,13 @@ Useful links: Authors: \itemize{ \item Eric R. Scott (\href{https://orcid.org/0000-0002-7430-7879}{ORCID}) + \item Laura K. Meredith (\href{https://orcid.org/0000-0003-4244-4366}{ORCID}) +} + +Other contributors: +\itemize{ + \item S. Marshall Ledford [contributor] + \item Tamás Stirling [contributor] } }