wavelengthAlign

wavelengthAlign,SpectraInTime,SpectraInTime-method

wavelengthAlign,SpectraInTime,list-method

<code><a rd-options="" href="/link/SpectraInTime-class?package=spectralAnalysis&version=3.12.0" data-mini-rdoc="spectralAnalysis::SpectraInTime-class">SpectraInTime-class</a></code> object with the reference wavelength vector

<code><a rd-options="" href="/link/SpectraInTime-class?package=spectralAnalysis&version=3.12.0" data-mini-rdoc="spectralAnalysis::SpectraInTime-class">SpectraInTime-class</a></code> object(s) to be aligned. This can either be a single SpectraInTime object
or a list of SpectraInTime objects. In case of a list, all objects in the list should have the same wavelength axis.

toAlign

Align SpectraInTime objects with differing wavelength axes to a common wavelength axis 
using cubic spline interpolation.


Infrared, near-infrared and Raman spectroscopic data measured during chemical reactions, provide structural fingerprints by which molecules can be identified and quantified. The application of these spectroscopic techniques as inline process analytical tools (PAT), provides the (pharma-)chemical industry with novel tools, allowing to monitor their chemical processes, resulting in a better process understanding through insight in reaction rates, mechanistics, stability, etc.
Data can be read into R via the generic spc-format, which is generally supported by spectrometer vendor software. Versatile pre-processing functions are available to perform baseline correction by linking to the 'baseline' package; noise reduction via the 'signal' package; as well as time alignment, normalization, differentiation, integration and interpolation. Implementation based on the S4 object system allows storing a pre-processing pipeline as part of a spectral data object, and easily transferring it to other datasets. Interactive plotting tools are provided based on the 'plotly' package.
Non-negative matrix factorization (NMF) has been implemented to perform multivariate analyses on individual spectral datasets or on multiple datasets at once. NMF provides a parts-based representation of the spectral data in terms of spectral signatures of the chemical compounds and their relative proportions.
The functionality to read in spc-files was adapted from the 'hyperSpec' package.

Adriaan Blommaert

spectralAnalysis

Pre-Process, Visualize and Analyse Process Analytical Data, by
Spectral Data Measurements Made During a Chemical Process

Robin Van Oirbeek

Nicolas Sauwen

Tor Maes

Jan Dijkmans

Jef Cuypers

Tatsiana Khamiakova

Michel Tiel

Claudia Beleites

wavelengthAlign function

<code><a rd-options='' href='SpectraInTime-class'>SpectraInTime-class</a></code> object with the reference wavelength vector

<code><a rd-options='' href='SpectraInTime-class'>SpectraInTime-class</a></code> object(s) to be aligned. This can either be a single SpectraInTime object
or a list of SpectraInTime objects. In case of a list, all objects in the list should have the same wavelength axis.

wavelengthAlign: Align SpectraInTime objects with differing wavelength axes to a common wavelength axis using cubic spline interpolation.

Description

Usage

Arguments

Value