tidyspec

The goal of tidyspec is to provide a friendly pipeline for spectroscopy analysis using the tidy data philosophy.

Installation

You can install the development version of tidyspec from GitHub with:

# install.packages("devtools")
devtools::install_github("marceelrf/tidyspec")

About

The tidyspec package was design to enable the data analysis of spectroscopy data (as IR, Raman, NMR) with the tidy-data format. There are 6 families of functions in tidyspec, all starting with spec_:

• Transformation: Convert data from absorbance to transmittance (spec_abs2trans) & from transmittance to absorbance (spec_trans2abs).

• Normalize: Normalize the data to range 0-1 (spec_norm_01), normalize between a custom range (spec_norm_minmax), or normalize to have a standard deviation of one (spec_norm_var).

• Baseline correction: Correct the baseline using the the rolling ball algorithm (spec_blc_rollingBall) or Iterative Restricted Least Squares (spec_blc_irls). The function spec_bl return the baseline vectors (spec_bl_rollingBall, spec_bl_irls).

• Smooth correction: Smooth the data using the average window (spec_smooth_avg) or using the Savitzky-Golay algorithm (spec_smooth_sga).

• Derivative: Create differential data from the spectra (spec_diff).

• Preview: Preview your data while applying changes statically (spec_smartplot) or interactively (spec_smartplotly).

• Import/Export: Import spectra data from common data formats, like csv, txt, tsv, xslx and xls, with spec_read. Export functions will be created in next moment, but user can easily use {readr} or {writexl} functions.

The function set_spec_wn simplifies the use of functions by globally defining the column that contains the wave numbers. User can check the wavenumber column with check_wn_col.

Example

This is a basic example which shows you how to solve a common problem:

library(tidyspec)
## basic example code