Package: FastRet 1.3.0
Tobias Schmidt
FastRet: Retention Time Prediction in Liquid Chromatography
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>.
Authors:
FastRet_1.3.0.tar.gz
FastRet_1.3.0.tar.gz(r-4.7-any)FastRet_1.3.0.tar.gz(r-4.6-any)
FastRet_1.3.0.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
card.svg |card.png
FastRet/json (API)
NEWS
| # Install 'FastRet' in R: |
| install.packages('FastRet', repos = c('https://cran.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/spang-lab/fastret/issues
Pkgdown/docs site:https://spang-lab.github.io
- RP - Retention Times (RT) measured on a Reverse Phase (RP) Column
retentiontimechromotographylc-msopenjdk
Last updated from:7dcbe071fe. Checks:4 OK. Indexed: no.
| Target | Result | Time | Files | Syslog |
|---|---|---|---|---|
| linux-devel-x86_64 | OK | 172 | ||
| source / vignettes | OK | 240 | ||
| linux-release-x86_64 | OK | 173 | ||
| wasm-release | OK | 167 |
Exports:adjust_frmanalyzeCDNamesas_canonicalcatfCDFeaturesCDNamesclip_predictionscollectfastret_appget_predictorsgetCDsinit_log_dirnowpkg_fileplot_frmpreprocess_dataread_retip_hilic_dataread_rp_lasso_model_rdsread_rp_xlsxread_rpadj_xlsxselective_measuringstart_guitrain_frmwithLineEndwithSinkwithStopMessagewithTimeout
Dependencies:base64encbslibcachemcliclustercodetoolscommonmarkcpp11crosstalkdata.tabledigestDTevaluatefarverfastmapfingerprintfontawesomeforeachfsfutureggplot2glmnetglobalsgluegtablehighrhtmltoolshtmlwidgetshttpuvisobanditeratorsitertoolsjquerylibjsonliteknitrlabelinglaterlatticelazyevallifecyclelistenvlitedownmagrittrmarkdownMatrixmemoisemimeopenxlsxotelparallellypngpromisesR6rappdirsrcdkrcdklibsRColorBrewerRcppRcppEigenrJavarlangrmarkdownS7sassscalesshapeshinyshinyhelpershinyjssourcetoolsstringisurvivaltinytexvctrsviridisLitewithrxfunxgboostxtableyamlzip
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Adjust an existing FastRet model for use with a new column | adjust_frm |
| Clip predictions to observed range | clip_predictions |
| The FastRet GUI | fastret_app |
| Get Chemical Descriptors for a list of molecules | getCDs |
| Plot predictions for a FastRet model | plot_frm |
| Predict retention times using a FastRet Model | predict.frm |
| Preprocess data | preprocess_data |
| Read the HILIC dataset from the Retip package | read_retip_hilic_data |
| LASSO Model trained on RP dataset | read_rp_lasso_model_rds |
| Read retention times (RT) measured on a reverse phase (RP) column | read_rp_xlsx |
| Hypothetical retention times | read_rpadj_xlsx |
| Retention Times (RT) measured on a Reverse Phase (RP) Column | RP |
| Selective Measuring | selective_measuring |
| Start the FastRet GUI | start_gui |
| Train a new FastRet model (FRM) for retention time prediction | train_frm |
