tidyspec - Spectroscopy Analysis Using the Tidy Data Philosophy
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>.