spec_smooth_sga

This function applies Savitzky-Golay smoothing to numeric spectral data using a specified window size, polynomial order, and differentiation degree, while preserving the wavelength column.

Enables the analysis of spectroscopy data such as infrared ('IR'), Raman, and nuclear magnetic resonance ('NMR') using the tidy data framework from the 'tidyverse'. The 'tidyspec' package provides functions for data transformation, normalization, baseline correction, smoothing, derivatives, and both interactive and static visualization. It promotes structured, reproducible workflows for spectral data exploration and preprocessing. Implemented methods include Savitzky and Golay (1964) "Smoothing and Differentiation of Data by Simplified Least Squares Procedures" <doi:10.1021/ac60214a047>, Sternberg (1983) "Biomedical Image Processing" <https://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=1654163>, Zimmermann and Kohler (1996) "Baseline correction using the rolling ball algorithm" <doi:10.1016/0168-583X(95)00908-6>, Beattie and Esmonde-White (2021) "Exploration of Principal Component Analysis: Deriving Principal Component Analysis Visually Using Spectra" <doi:10.1177/0003702820987847>, Wickham et al. (2019) "Welcome to the tidyverse" <doi:10.21105/joss.01686>, and Kuhn, Wickham and Hvitfeldt (2024) "recipes: Preprocessing and Feature Engineering Steps for Modeling" <https://CRAN.R-project.org/package=recipes>.

Marcel Ferreira

tidyspec

Spectroscopy Analysis Using the Tidy Data Philosophy

Willian Zambuzzi

Julia Moraes

Emerson Araujo Alves dos Santos

spec_smooth_sga function

<dl><dt>.data</dt>
<dd>A `data.frame` or `tibble` containing spectral data.</dd>
<dt>wn_col</dt>
<dd>A character string specifying the column name for the wavelength data. Default is `"Wn"`.</dd>
<dt>window</dt>
<dd>A numeric value specifying the window size for the Savitzky-Golay smoothing. Default is 15.</dd>
<dt>forder</dt>
<dd>A numeric value specifying the polynomial order for smoothing. Default is 4.</dd>
<dt>degree</dt>
<dd>A numeric value specifying the degree of differentiation. Default is 0 (no differentiation).</dd></dl>

Arguments

Apply Savitzky-Golay Smoothing to Spectral Data — spec_smooth_sga

<dl>

<dt>.data</dt>
<dd>A `data.frame` or `tibble` containing spectral data.</dd>


<dt>wn_col</dt>
<dd>A character string specifying the column name for the wavelength data. Default is `"Wn"`.</dd>


<dt>window</dt>
<dd>A numeric value specifying the window size for the Savitzky-Golay smoothing. Default is 15.</dd>


<dt>forder</dt>
<dd>A numeric value specifying the polynomial order for smoothing. Default is 4.</dd>


<dt>degree</dt>
<dd>A numeric value specifying the degree of differentiation. Default is 0 (no differentiation).</dd>

</dl>

spec_smooth_sga: Apply Savitzky-Golay Smoothing to Spectral Data

Description

Usage

Value

Arguments