All functions

CV_ratio()

Coefficient of variation filter

Plot2DPCA()

Plot score and loading plot

RLA()

Relative Log Abudance

annotate_univariate_results()

Get significant features

as.PomaSummarizedExperiment()

Transforms mRList into PomaSummarizedExperiment

as.metaboset()

Transforms mRList into MetaboSet object

calc_RI()

Convert sample intensity to relative intensity and filter

calc_ppm_err()

Calculate PPM error

calc_reference()

Calculate a reference profile

check_RT()

Check the retention time

check_RT_mass()

Merge candidates with appropriate retention time and PPM error

check_mass()

Calculate the PPM error of precursors

collapse_tech_rep()

Collapse technical replicates

filter_NA()

filter NA

filter_metabolite_associations()

Filter metabolite-feature pairs

filtering()

Filtering of features

get_spectra_list_from_vector()

Convert spectra from character vector to a list of data frames

h_map()

Draw an heatmap

h_map_MSMS_comparison()

h_map_MSMS_comparison

heatscatter_chromatography()

Heatscatter chromatography plot Draw the "heatscatter chromatography" and save it to a png file

imputation()

Missing values imputation

keep_strongest_representative()

Keep the feature with the highest average across samples

mL_demo

mL_demo

mR_pca()

PCA

m_z_filtering()

Filter m/z of metabolites

mean_median_stdev_samples()

Calculate mean, median and standard deviation for each biological group.

metab_boxplot()

Boxplot of metabolites

metabolite_identification()

Metabolite Identification Run the metabolite identification pipeline

normalize_profiles()

Normalize profiles

pathway_analysis()

Pathway analysis Run clusterProfiler on pathways provided by NCBI Biosytems to perform ORA or MSEA

peak_matching()

MS/MS peaks matching

pqn()

PQN normalization

read_input_file()

Create an mRList from feature data and sample information

remove_samples()

Remove samples from mRList

select_library()

Library selection

select_sign_features()

select significant features

size_effect()

Size effect for pqn

splitQC()

Split dataframe and metadata in two: one for samples and one for QC

univariate()

Univariate analysis

visualize_1spectra()

Visualize the spectra of good candidates

visualize_associated_spectra()

MS/MS Spectra Visualization Visualize the MS/MS spectra of the features associated with a metabolite.