Chemometrics and Spectroscopy Using R

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All (47)

ASCII (1)

Alignment (3)

Arduino (3)

Baseline (1)

C (3)

ChemoSpec (10)

ChemoSpec2D (5)

ChemoSpecUtils (4)

DIY (4)

Data Formats (2)

Developers (1)

EF-NMR (6)

FOSS (4)

GSOC (5)

Github (3)

Github Actions (1)

Guest Post (1)

Heatmap (1)

Housekeeping (1)

JCAMP-DX (1)

JCS (1)

Julia (1)

Linear Algebra (6)

Literature (1)

Metabolomics (3)

NMR (7)

NMRduino (1)

NQR (1)

Noise (1)

PCA (1)

PLS (2)

PLS-DA (1)

PyPi (1)

Python (3)

R (34)

Seriation (1)

Simulated Data (2)

SpecHelpers (1)

UtiliDuino (1)

Utilities (1)

drat (1)

electronics (1)

hardware (1)

httr (1)

hyperSpec (4)

photometer (1)

readJDX (2)

EF-NMR Part 3: Receiver Software

EF-NMR

DIY

C

Arduino

NMRduino

UtiliDuino

Instrument control & capturing the FID

Bitwise Operators in C

C

Arduino

Parsing Wild-Type Operators

Building an EF-NMR Part 2

EF-NMR

DIY

C

Arduino

Proof of concept software, and a heckuva learning curve

Building an EF-NMR Part 1

EF-NMR

DIY

The polarization coil

The n + 1 rule in Earth’s Field NMR

NMR

EF-NMR

JCS

I did not know this…

JEOL’s Delta Now Includes ChemoSpec

NMR

FOSS

FOSS4Spectroscopy Update

FOSS

What’s changed in a year?

Earth’s Field NMR

NMR

EF-NMR

What can we measure? Why or Why Not? Pros? Cons?

Home Built Photometer

hardware

electronics

photometer

Learning some practical electronics

DIY NMR in Earth’s Field

NMR

EF-NMR

NQR

DIY

A super simple design

You Can Now Subscribe

Housekeeping

Remarkably, it seems to work!

Notes on Linear Algebra Part 5

R

Linear Algebra

Generating Simulated Data in 2D

R

Linear Algebra

What I call MUD: Made Up Data

Notes on Linear Algebra Part 4

R

Linear Algebra

A Taxonomy of Matrices

Notes on Linear Algebra Part 3

R

Linear Algebra

Base R Functions Related to Linear Algebra

Notes on Linear Algebra Part 2

R

Linear Algebra

Motivations - Bushwhacking through the thicket of linear algebra

Notes on Linear Algebra Part 1

R

Linear Algebra

When is a cross product not a cross product? Terminology run amok!

FOSS4Spectroscopy: R vs Python

FOSS

R

Python

Julia

Github

PyPi

Now with more Python and Julia packages, and improved workflow

Introducing LearnPCA

R

PCA

Improve your understanding of PCA

Metabolic Phenotyping Protocol Part 3

R

ChemoSpec

Metabolomics

PLS

PLS-DA

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

Metabolic Phenotyping Protocol Part 2

R

ChemoSpec

Metabolomics

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

Chemometrics in Spectroscopy: Key References

Literature

Keep coming back to these sources

Do You have Stale Imports or Suggests?

R

Utilities

Developers

Hints For Package Developers

Metabolic Phenotyping Protocol Part 1

R

ChemoSpec

Metabolomics

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

GSOC 2021: New Graphics for ChemoSpec

R

ChemoSpec

ChemoSpecUtils

ChemoSpec2D

GSOC

Major improvements!

GSOC 2021: hyperSpec and ChemoSpec!

R

hyperSpec

ChemoSpec

GSOC

I’m gonna be busy!

Automatically Searching Github Repos by Topic

R

Github

FOSS

httr

How to find packages of interest

Using Github Actions and drat to Deploy R Packages

R

Github Actions

drat

GSOC

hyperSpec

Automating a tedious task

Spectroscopy Suite Update

R

ChemoSpec

ChemoSpec2D

ChemoSpecUtils

readJDX

Updates for the new version of R

Interfacing ChemoSpec to PLS

R

PLS

ChemoSpec

It’s easy to connect the two packages

GSOC Wrap Up

R

hyperSpec

GSOC

Guest Post

Guest post by Erick Oduniyi

Simulating Spectroscopic Data Part 1

R

Simulated Data

SpecHelpers

Baseline

Simulating Spectroscopic Data Part 2

R

Simulated Data

Noise

Fortifying hyperSpec: Getting Ready for GSOC

R

hyperSpec

GSOC

Re-factoring hyperSpec

ChemoSpecUtils Update

R

ChemoSpecUtils

Improvments to ChemoSpecUtils

Spectral Heatmaps

R

Heatmap

Seriation

ChemoSpec

Insights into how samples and frequencies affect clustering

Data Sharing in the Age of Coronavirus, Part 1

Data Formats

JCAMP-DX

ASCII

ASCII & JCAMP-DX formats

Aligning 2D NMR Spectra Part 3

R

ChemoSpec2D

Alignment

NMR

Putting it all together

Aligning 2D NMR Spectra Part 2

R

ChemoSpec2D

Alignment

NMR

Implementing the HATS-PR algorithm

Aligning 2D NMR Spectra Part 1

R

ChemoSpec

Alignment

NMR

Quantifying the mis-alignment

ChemoSpec2D Update

R

ChemoSpec2D

Improvements to ChemoSpec2D

Exploring Github Topics

R

Github

Scrape Github for Repos of Interest

ChemoSpec Update

R

ChemoSpec

Improvements to ChemoSpec

FOSS for Spectroscopy Update

R

Python

Improvements to FOSS for Spectroscopy

ChemoSpecUtils Update

R

ChemoSpecUtils

New version of ChemoSpecUtils

readJDX Overhaul

R

readJDX

Data Formats

Improvements to readJDX

FOSS for Spectroscopy

R

Python

A Collection of Free and Open Source Spectroscopy Resources