Files in ume

Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex Organic Matter

MD5

NEWS.md README.md

NAMESPACE

DESCRIPTION

LICENSE

R/uplot_dbe_vs_ppm.R R/check_objects.R R/theme_uplots.R R/eval_isotopes.R R/add_known_mf.R R/read_xml_peaklist.R R/download_library.R R/calc_exact_mass.R R/calc_neutral_mass.R R/uplot_cvm.R R/calc_number_occurrence.R R/uplot_n_mf_per_sample.R R/calc_indeces.R R/data_table_schemas.R R/main_docu.R R/uplot_ms.R R/uplot_lcms.R R/as_peaklist.R R/ustats_outlier.R R/uplot_ratios.R R/data.R R/calc_number_assignments.R R/uplot_reproducibility.R R/calc_dbe.R R/load_ume_results.R R/assign_formulas.R R/uplot_isotope_precision.R R/calc_norm_int.R R/uplot_kmd.R R/create_custom_formula_library.R R/export_ume_results.R R/tools.R R/calc_data_summary.R R/global.R R/calc_nm.R R/create_ume_formula_library.R R/uplot_cluster.R R/ume_utilities.R R/uplot_freq_ma.R R/uplot_diff_ms.R R/uplot_ppm_avg.R R/convert_molecular_formula_to_data_table.R R/extract_metadata_from_UFZ_files.R R/uplot_ma_vs_mz.R R/plots.R R/uplot_layout.R R/uplot_freq_vs_ppm.R R/uplot_pca.R R/extract_aquisition_params.R R/classify_files.R R/uplot_ri_vs_sample.R R/uplot_heteroatoms.R R/get_isotope_info.R R/color.palette.R R/filter.R R/uplot_vk.R R/uplot_dbe_vs_o.R R/calc_eval_params.R R/calc_recalibrate_ms.R R/uplot_dbe_minus_o_freq.R R/calc_ma.R R/f_colorz.R R/uplot_freq.R R/validate_peaklist.R R/remove_blanks.R R/uplot_dbe_vs_c.R R/uplot_hc_vs_m.R R/extract_aquisition_params_from_folder.R R/convert_data_table_to_molecular_formulas.R

inst/CITATION

inst/doc/ume.html

inst/doc/ume.R inst/doc/ume.Rmd

inst/figures/ume_package_icon.png

inst/bib/references.bib

build/vignette.rds

build/partial.rdb

tests/testthat.R tests/testthat/test-calc_neutral_mass.R tests/testthat/test-calc_exact_mass.R tests/testthat/test-calc_pielou_evenness.R tests/testthat/test-eval_isotopes.R tests/testthat/test-calc_number_assignments.R tests/testthat/test-f_colorz.R tests/testthat/test-calc_ma.R tests/testthat/test-as_peaklist.R tests/testthat/test-validate_peaklist.R tests/testthat/test-f_label.R tests/testthat/test-calc_dbe.R tests/testthat/test-calc_eval_params.R tests/testthat/test-convert_molecular_formula_to_data_table.R tests/testthat/test-add_missing_element_columns.R tests/testthat/test-calc_shannon_index.R tests/testthat/test-convert_data_table_to_molecular_formulas.R tests/testthat/test-check_formula_library.R tests/testthat/test-calc_ma_abs.R tests/testthat/test-assign_formulas.R tests/testthat/test-calc_simpson_index.R tests/testthat/test-calc_nm.R tests/testthat/test-eval_complete_pipeline_direct_infusion.R vignettes/vignette_ume.pdf vignettes/ume.Rmd

vignettes/images/ume_cover.jpg

vignettes/images/ume_package_icon.png

data/nice_labels_dt.rda

data/mf_data_demo.rda

data/peaklist_demo.rda

data/masses.rda

data/tab_ume_labels.rda

data/lib_demo.rda

data/known_mf.rda

man/calc_ma_abs.Rd man/nice_labels_dt.Rd man/uplot_isotope_precision.Rd man/uplot_ppm_avg.Rd man/uplot_freq_ma.Rd man/dot-filter_peaklist_basic.Rd man/remove_id_columns.Rd man/remove_unknown_columns.Rd man/load_ume_results.Rd man/classify_files.Rd man/is_ume_peaklist.Rd man/dot-load_peaklist_file.Rd man/dot-prepare_peaklist_columns.Rd man/subset_known_mf.Rd man/calc_recalibrate_ms.Rd man/get_isotope_info.Rd man/check_formula_library.Rd man/tab_ume_labels.Rd man/uplot_dbe_vs_c.Rd man/uplot_freq.Rd man/uplot_dbe_vs_ppm.Rd man/calc_neutral_mass.Rd man/check_table_schema.Rd man/extract_aquisition_params.Rd man/calc_number_assignment.Rd man/export_ume_results.Rd man/uplot_layout.Rd man/validate_peaklist.Rd man/dot-as_peaklist_from_numeric.Rd man/assign_formulas.Rd man/color.palette.Rd man/download_library.Rd man/remove_empty_columns.Rd man/uplot_cvm.Rd man/mf_data_demo.Rd man/check_mfd.Rd man/uplot_ri_vs_sample.Rd man/uplot_pca.Rd man/uplot_freq_vs_ppm.Rd man/uplot_lcms.Rd man/calc_norm_int.Rd man/create_custom_formula_library.Rd man/calc_iterr.Rd man/uplot_ratios.Rd man/peaklist_demo.Rd man/convert_molecular_formula_to_data_table.Rd man/calc_eval_params.Rd man/uplot_kmd.Rd man/calc_number_occurrence.Rd man/filter_mass_accuracy.Rd man/ume_filter_formulas.Rd man/uplot_hc_vs_m.Rd man/calc_ideg.Rd man/remove_blanks.Rd man/order_columns.Rd man/revert_column_names.Rd man/theme_uplots.Rd man/known_mf.Rd man/uplot_vk.Rd man/uplot_ms.Rd man/uplot_heteroatoms.Rd man/masses.Rd man/uplot_ma_vs_mz.Rd man/calc_pielou_evenness.Rd man/ustats_outlier.Rd man/extract_aquisition_params_from_folder.Rd man/uplot_cluster.Rd man/f_colpal_selection.Rd man/read_xml_peaklist.Rd man/uplot_n_mf_per_sample.Rd man/dot-ume_schema_peaklist.Rd man/add_known_mf.Rd man/ume_assign_formulas.Rd man/dot-palette_builders.Rd man/calc_exact_mass.Rd man/calc_data_summary.Rd man/convert_data_table_to_molecular_formulas.Rd man/calc_shannon_index.Rd man/dot-f_label.Rd man/uplot_dbe_minus_o_freq.Rd man/calc_simpson_index.Rd man/dot-msg.Rd man/f_colorz.Rd man/calc_dbe.Rd man/dot-extract_library_version.Rd man/main_docu.Rd man/filter_mf_data.Rd man/eval_isotopes.Rd man/calc_ma.Rd man/add_missing_element_columns.Rd man/create_ume_formula_library.Rd man/uplot_reproducibility.Rd man/filter_int.Rd man/as_peaklist.Rd man/lib_demo.Rd man/uplot_dbe_vs_o.Rd man/extract_metadata_from_ufz_files.Rd man/calc_nm.Rd

man/figures/ume_cover.jpg

man/figures/logo.png

ume documentation built on Dec. 13, 2025, 1:06 a.m.