Reference

Creating and handling spectra collections

collection() tidy(<collection>)

Creates a spectra collection

add_spectrum()

Add a single spectrum to a collection object

add_labels()

Adds labels

print(<collection>)

Print a spectra collection

pull_breaks()

Pull the breaking points (or bin limits) of a spectra collection

pull_ids()

Pull the ids of a spectra collection

pull_limits()

Pull the limits of a spectra collection

pull_numbin()

Pull the bin (or bucket) number of a spectra collection

subsample()

Sub-sample a spectra collection

reduce_resolution()

Reduce the resolution of Spectra

Summarizing collections

average_spectrum()

Calculate the average spectrum

median_spectrum()

Calculate the average spectrum

autoplot(<collection>)

Plot a collection of spectra in their current processing state.

Reproducible processing

export_processor()

Exports a processor object

process()

Applies a processing_step on a collection object

processing_step() tidy(<processing_step>)

Stores specifications of a collection processing step

processing_template() tidy(<processing_template>)

Stores a template for processing of collection objects

new_step()

Add a new processing_step

Masking and extracting data

mask()

Masks a spectral region

extract()

Extracts a spectral region

Normalization methods

normalize_factor()

Normalizes spectra to a given factor

normalize_internalStandard()

Normalizes spectra to an internal standard

normalize_probQuotient()

Probabilistic Quotient normalization

normalize_totalSpectrum()

Normalizes spectra to their integrals

Bucketting methods

bucket_aibin()

Applies Adaptive Inteligent Binning on a collection

bucket_from_breaks()

Bucket a collection form a list of breaks

bucket_optimized()

Performs optimized bucketting

bucket_uniform()

Performs uniform bucketting

Recipe steps

step_opls_denoise() tidy(<step_opls_denoise>)

Applies OPLS noise filtering on numeric data

step_pareto() tidy(<step_pareto>)

Applies Pareto scaling on numeric data

step_svast() tidy(<step_svast>)

Applies Supervised-VAST scaling on numeric data

step_vast() tidy(<step_vast>)

Applies VAST scaling on numeric data

step_xvast() tidy(<step_xvast>)

Applies x-VAST scaling on numeric data

Data

fa_nmr

H1-NMR spectra of Egg yolk fatty-acids