Skip to contents

Manual

MRMhub’s public functions group into a few pipeline stages: import and verification, processing and correction, quality control and filtering, and export, alongside the object and session utilities that support them. The map arranges the functions by stage, next to the QC charts for that stage, and links every name to its reference page. Where a stage has a companion article, its heading links there: QC & FILTER to the lipidomics workflow, and OBJECT & SESSION to the MRMhubExperiment data object.

STAGEFUNCTIONSQC CHARTSIMPORT & VERIFYload & checkcheck_setup · build_workflow · import_data_mrmhub · import_data_masshunterimport_data_skyline · import_data_csv_wide · import_data_csv_longimport_data_mztab · import_metadata_msorganiser · import_metadata_analysesimport_metadata_features · import_metadata_istdsimport_metadata_qcconcentrations · import_metadata_responsecurvesimport_metadata_from_data · add_metadata · save_metadata_templatessave_metadata_msorganiser_template · set_analysis_orderplot_runsequence · plot_abundanceprofileplot_rt_vs_chainPROCESS & CORRECTnormalize · quantify · correctnormalize_by_istd · quantify_by_istd · quantify_by_calibrationcalibrate_by_reference · calc_calibration_results · get_calibration_metricsget_response_curve_stats · calc_isotopic_interferencescorrect_isotopic_interferences · correct_custom_interferencescorrect_interference_manual · summarize_interferenceslicar_pattern_choices · correct_drift_gaussiankernel · correct_drift_loesscorrect_drift_cubicspline · correct_drift_gam · correct_batch_centeringcorrect_batch_combat · correct_batch_serrfplot_runscatter · plot_rla_boxplotplot_normalization_qcplot_interference_correctionplot_qc_interference_impact · plot_pcaplot_pca_loading · plot_matrixeffectsplot_calibrationcurvesplot_responsecurvesQC & FILTERscore · drop failures calc_qc_metrics · get_qc_bias_variability · filter_features_qcexclude_features · exclude_analyses · detect_outlier_pcaplot_qc_summary_overallplot_qc_summary_byclassplot_qcmetrics_comparisonplot_feature_correlationsEXPORTwrite results outsave_report_xlsx · save_dataset_csv · save_dataset_summarizedexperiment · save_dataset_mztab · save_feature_qc_metricssave_plot · save_dataset_rds · read_dataset_rdsOBJECT & SESSIONconstruct · access · configure MRMhubExperiment · mrmhub_status · get_analyticaldata · set_intensity_var · data_load_examplemrmhub_set_plot_defaults · mrmhub_get_plot_defaults · mrmhub_reset_plot_defaults · mrmhub_enable_cli_colorcalc_average_molweight · generate_workflow_qmd

The stages follow the recommended processing order, read from top to bottom. The QC-chart column lists the diagnostics available at each stage, and they can be drawn at any point to inspect the current state of the data. The final row groups the object and session utilities, which are not pipeline steps: the constructor, the accessors, and the plotting and session defaults.

Next steps