A framework for predicting retention times in liquid chromatography. Users can train custom models for specific chromatography columns, predict retention times using existing models, or adjust existing models to account for altered experimental conditions. The provided functionalities can be accessed either via the R console or via a graphical user interface. Related work: Bonini et al. (2020) <doi:10.1021/acs.analchem.9b05765>.
| Version: | 1.1.4 |
| Depends: | R (≥ 4.1.0) |
| Imports: | bslib,caret,cluster,data.table,digest,DT,future,ggplot2,glmnet,htmltools,promises,rcdk,readxl,shiny (≥1.8.1),shinybusy,shinyhelper,shinyjs,xgboost,xlsx |
| Suggests: | cli,devtools,knitr,languageserver,lintr,pkgdown,pkgbuild,pkgload,rlang,rmarkdown,servr,tibble,testthat (≥ 3.0.0),toscutil,usethis,withr |
| Published: | 2025-02-10 |
| DOI: | 10.32614/CRAN.package.FastRet |
| Author: | Christian Amesoeder [aut, cph], Marian Schoen [aut, cph], Tobias Schmidt [aut, cre, cph], Fadi Fadil [ctb, cph], Katja Dettmer [ths, cph], Peter Oefner [ths, cph] |
| Maintainer: | Tobias Schmidt <tobias.schmidt331 at gmail.com> |
| BugReports: | https://github.com/spang-lab/FastRet/issues |
| License: | GPL-3 |
| URL: | https://github.com/spang-lab/FastRet/,https://spang-lab.github.io/FastRet/ |
| NeedsCompilation: | no |
| Language: | en-US |
| Materials: | README,NEWS |
| CRAN checks: | FastRet results[issues need fixing before 2025-12-22] |