Purpose

FastRet is an R package for predicting retention times in liquid chromatography. It can be used through the R console or through a graphical user interface (GUI).

The package's key features include the ability to:

• Train new predictive models specific for your own chromatography column
• Use pre-trained models to predict retention times of molecules
• Adjust pre-trained models to accommodate modifications in chromatography columns

For further details see FastRets documentation site

Version Info

R version 4.4.3 (2025-02-28)
Platform: x86_64-pc-linux-gnu
Running under: Ubuntu 24.04.4 LTS

Matrix products: default
BLAS:   /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so.3 
LAPACK: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblasp-r0.3.26.so;  LAPACK version 3.12.0

locale:
 [1] LC_CTYPE=en_US.UTF-8          LC_NUMERIC=C                 
 [3] LC_TIME=en_US.UTF-8           LC_COLLATE=en_US.UTF-8       
 [5] LC_MONETARY=en_US.UTF-8       LC_MESSAGES=en_US.UTF-8      
 [7] LC_PAPER=en_US.UTF-8          LC_NAME=en_US.UTF-8          
 [9] LC_ADDRESS=en_US.UTF-8        LC_TELEPHONE=en_US.UTF-8     
[11] LC_MEASUREMENT=en_US.UTF-8    LC_IDENTIFICATION=en_US.UTF-8

time zone: Europe/Berlin
tzcode source: system (glibc)

attached base packages:
[1] stats     graphics  grDevices utils     datasets  methods   base     

other attached packages:
[1] shiny_1.14.0

loaded via a namespace (and not attached):
 [1] sass_0.4.10        future_1.70.0      stringi_1.8.7      lattice_0.22-6    
 [5] listenv_1.0.0      digest_0.6.39      magrittr_2.0.5     grid_4.4.3        
 [9] iterators_1.0.14   fastmap_1.2.0      xgboost_3.2.1.1    jsonlite_2.0.0    
[13] Matrix_1.7-2       rcdklibs_2.9       rcdk_3.8.2         zip_3.0.0         
[17] promises_1.5.0     crosstalk_1.2.2    itertools_0.1-3    codetools_0.2-20  
[21] jquerylib_0.1.4    cli_3.6.6          rlang_1.3.0        parallelly_1.48.0 
[25] shinyhelper_0.3.2  yaml_2.3.12        withr_3.0.3        cachem_1.1.0      
[29] otel_0.2.0         tools_4.4.3        parallel_4.4.3     memoise_2.0.1     
[33] httpuv_1.6.17      DT_0.34.0          globals_0.19.1     fingerprint_3.5.10
[37] R6_2.6.1           mime_0.13          png_0.1-9          lifecycle_1.0.5   
[41] htmlwidgets_1.6.4  fontawesome_0.5.3  shinyjs_2.1.1      rJava_1.0-18      
[45] bslib_0.11.0       openxlsx_4.2.8.1   later_1.4.8        data.table_1.18.4 
[49] Rcpp_1.1.2         xtable_1.8-8       htmltools_0.5.9    compiler_4.4.3    
[53] FastRet_1.5.1