Chemometrics and Spectroscopy Using R
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All (28)
ASCII (1)
Alignment (3)
Baseline (1)
ChemoSpec (10)
ChemoSpec2D (5)
ChemoSpecUtils (4)
Data Formats (2)
Developers (1)
FOSS (1)
GSOC (5)
Github (2)
Github Actions (1)
Guest Post (1)
Heatmap (1)
JCAMP-DX (1)
Literature (1)
Metabolomics (3)
NMR (3)
PCA (1)
PLS (2)
PLS-DA (1)
Python (2)
R (26)
Seriation (1)
Simulated Data (1)
SpecHelpers (1)
Utilities (1)
drat (1)
httr (1)
hyperSpec (4)
readJDX (2)

Introducing LearnPCA

R
PCA

Improve your understanding of PCA

May 3, 2022

Metabolic Phenotyping Protocol Part 3

R
ChemoSpec
Metabolomics
PLS
PLS-DA

Implementing the Statistical Analysis in Metabolic Phenotyping Protocol of Blaise et al.

May 1, 2022

Metabolic Phenotyping Protocol Part 2

R
ChemoSpec
Metabolomics

Implementing the Statistical Analysis in Metabolic Phenotyping Protocol of Blaise et al.

Mar 24, 2022

Chemometrics in Spectroscopy: Key References

Literature

Keep coming back to these sources

Feb 18, 2022

Do You have Stale Imports or Suggests?

R
Utilities
Developers

Hints For Package Developers

Feb 9, 2022

Metabolic Phenotyping Protocol Part 1

R
ChemoSpec
Metabolomics

Implementing the Statistical Analysis in Metabolic Phenotyping Protocol of Blaise et al.

Feb 1, 2022

GSOC 2021: New Graphics for ChemoSpec

R
ChemoSpec
ChemoSpecUtils
ChemoSpec2D
GSOC

Major improvements!

Oct 13, 2021

GSOC 2021: hyperSpec and ChemoSpec!

R
hyperSpec
ChemoSpec
GSOC

I’m gonna be busy!

May 22, 2021

Automatically Searching Github Repos by Topic

R
Github
FOSS
httr

How to find packages of interest

Apr 19, 2021

Using Github Actions and drat to Deploy R Packages

R
Github Actions
drat
GSOC
hyperSpec

Automating a tedious task

Apr 11, 2021

Spectroscopy Suite Update

R
ChemoSpec
ChemoSpec2D
ChemoSpecUtils
readJDX

Updates for the new version of R

Mar 27, 2021

Interfacing ChemoSpec to PLS

R
PLS
ChemoSpec

It’s easy to connect the two packages

Feb 8, 2021

GSOC Wrap Up

R
hyperSpec
GSOC
Guest Post

Guest post by Erick Oduniyi

Sep 8, 2020
Erick Oduniyi

Simulating Spectroscopic Data Part 1

R
Simulated Data
SpecHelpers
Baseline

Faking it…

Jun 28, 2020

Fortifying hyperSpec: Getting Ready for GSOC

R
hyperSpec
GSOC

Re-factoring hyperSpec

May 7, 2020

ChemoSpecUtils Update

R
ChemoSpecUtils

Improvments to ChemoSpecUtils

Apr 27, 2020

Spectral Heatmaps

R
Heatmap
Seriation
ChemoSpec

Insights into how samples and frequencies affect clustering

Apr 25, 2020

Data Sharing in the Age of Coronavirus, Part 1

Data Formats
JCAMP-DX
ASCII

ASCII & JCAMP-DX formats

Mar 21, 2020

Aligning 2D NMR Spectra Part 3

R
ChemoSpec2D
Alignment
NMR

Putting it all together

Mar 4, 2020

Aligning 2D NMR Spectra Part 2

R
ChemoSpec2D
Alignment
NMR

Implementing the HATS-PR algorithm

Mar 2, 2020

Aligning 2D NMR Spectra Part 1

R
ChemoSpec
Alignment
NMR

Quantifying the mis-alignment

Feb 20, 2020

ChemoSpec2D Update

R
ChemoSpec2D

Improvements to ChemoSpec2D

Feb 19, 2020

Exploring Github Topics

R
Github

Scrape Github for Repos of Interest

Jan 25, 2020

ChemoSpec Update

R
ChemoSpec

Improvements to ChemoSpec

Jan 24, 2020

ChemoSpecUtils Update

R
ChemoSpecUtils

New version of ChemoSpecUtils

Jan 22, 2020

FOSS for Spectroscopy Update

R
Python

Improvements to FOSS for Spectroscopy

Jan 22, 2020

readJDX Overhaul

R
readJDX
Data Formats

Improvements to readJDX

Jan 2, 2020

FOSS for Spectroscopy

R
Python

A Collection of Free and Open Source Spectroscopy Resources

Jan 1, 2020
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