spec_diff

This function applies numerical differentiation to spectral data, allowing for the calculation of the first or higher-order differences.

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_diff 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>degree</dt>
<dd>A numeric value specifying the degree of differentiation. If `degree` is 0, the original data is returned without any changes.</dd></dl>

Arguments

Apply Differentiation to Spectral Data — spec_diff

<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>degree</dt>
<dd>A numeric value specifying the degree of differentiation. If `degree` is 0, the original data is returned without any changes.</dd>

</dl>

spec_diff: Apply Differentiation to Spectral Data

Description

Usage

Value

Arguments