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ChemoSpec

R functions for the chemometric analysis of spectra

https://github.com/bryanhanson/chemospec

Science Score: 10.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 3 committers (33.3%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (16.9%) to scientific vocabulary

Keywords

infrared nmr raman spectroscopy ultraviolet visible xrf
Last synced: 6 months ago · JSON representation

Repository

R functions for the chemometric analysis of spectra

Basic Info
Statistics
  • Stars: 62
  • Watchers: 15
  • Forks: 20
  • Open Issues: 2
  • Releases: 0
Topics
infrared nmr raman spectroscopy ultraviolet visible xrf
Created over 16 years ago · Last pushed 7 months ago
Metadata Files
Readme Contributing Code of conduct

README.md

Project Status: Active - The project has reached a stable, usable state and is being actively developed.   CRAN status   Contributor Covenant

What is ChemoSpec?

ChemoSpec is a collection of functions for top-down exploratory data analysis of spectral data including nuclear magnetic resonance (NMR), infrared (IR), Raman, X-ray fluorescence (XRF) and other similar types of spectroscopy. Includes functions for plotting and inspecting spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. Robust methods appropriate for this type of high-dimensional data are available. ChemoSpec is designed for structured experiments, such as metabolomics investigations, where the samples fall into treatment and control groups. Graphical output is formatted consistently for publication quality plots. ChemoSpec is intended to be very user friendly and to help you get usable results quickly. A vignette covering typical operations is available.

Learn more about ChemoSpec

Installing ChemoSpec from CRAN:

r chooseCRANmirror() # choose a CRAN mirror install.packages("ChemoSpec") library("ChemoSpec")

Installing ChemoSpec from Github:

r install.packages("remotes") library("remotes") install_github(repo = "bryanhanson/ChemoSpec@main") library("ChemoSpec")

If you use @some_other_branch you can download other branches that might be available. They may or may not pass CRAN checks and thus may not install automatically using the method above. Check the NEWS file to see what's up.

Also...

ChemoSpec requires ChemoSpecUtils to work. It should install automatically, but if not, you can use a command similar to the above to install it.

To view the Vignettes:

To access the vignettes, use the following, or visit here.

r browseVignettes("ChemoSpec")

Code of Conduct

This project is released with a Contributor Code of Conduct. By contributing, you agree to abide by its terms.

Contributing

If you would like to contribute to the project, please see Contributing Guide.

License Information

ChemoSpec is distributed under the GPL-3 license, as stated in the DESCRIPTION file. For more info, see the GPL site.

Questions? hanson@depauw.edu

Owner

  • Name: Bryan Hanson
  • Login: bryanhanson
  • Kind: user
  • Location: Phoenix AZ USA
  • Company: DePauw University

After 32 years of teaching, I am now Professor Emeritus of Chemistry & Biochemistry at DePauw University. Busy now with software development projects.

GitHub Events

Total
  • Issues event: 3
  • Watch event: 4
  • Issue comment event: 3
  • Push event: 7
  • Create event: 2
Last Year
  • Issues event: 3
  • Watch event: 4
  • Issue comment event: 3
  • Push event: 7
  • Create event: 2

Committers

Last synced: about 2 years ago

All Time
  • Total Commits: 706
  • Total Committers: 3
  • Avg Commits per committer: 235.333
  • Development Distribution Score (DDS): 0.156
Past Year
  • Commits: 65
  • Committers: 1
  • Avg Commits per committer: 65.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Bryan h****n@d****u 596
Tejasvi Gupta t****3@g****m 107
Tejasvi Gupta 6****a 3
Committer Domains (Top 20 + Academic)
depauw.edu: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 66
  • Total pull requests: 30
  • Average time to close issues: 4 months
  • Average time to close pull requests: about 10 hours
  • Total issue authors: 31
  • Total pull request authors: 2
  • Average comments per issue: 3.29
  • Average comments per pull request: 0.3
  • Merged pull requests: 27
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 2
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 2
  • Pull request authors: 0
  • Average comments per issue: 0.0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • bryanhanson (32)
  • emudge (2)
  • ghost (2)
  • RosarioI (2)
  • rvernica (2)
  • felipe-mansoldo (1)
  • mahideel (1)
  • Catrin-Landseer (1)
  • Leprechault (1)
  • skazmer (1)
  • ctr26 (1)
  • YEstevez (1)
  • MarcoDiazCOL (1)
  • Tejasvigupta (1)
  • mainaker (1)
Pull Request Authors
  • Tejasvigupta (29)
  • yihui (1)
Top Labels
Issue Labels
New Version/Feature (2) low priority (1)
Pull Request Labels

Packages

  • Total packages: 2
  • Total downloads:
    • cran 1,079 last-month
  • Total docker downloads: 25
  • Total dependent packages: 3
    (may contain duplicates)
  • Total dependent repositories: 7
    (may contain duplicates)
  • Total versions: 61
  • Total maintainers: 1
cran.r-project.org: ChemoSpec

Exploratory Chemometrics for Spectroscopy

  • Versions: 46
  • Dependent Packages: 3
  • Dependent Repositories: 7
  • Downloads: 1,079 Last month
  • Docker Downloads: 25
Rankings
Forks count: 3.6%
Stargazers count: 6.5%
Dependent packages count: 10.9%
Dependent repos count: 11.1%
Average: 11.5%
Downloads: 13.6%
Docker downloads count: 23.5%
Maintainers (1)
hanson@depauw.edu
Last synced: 6 months ago
conda-forge.org: r-chemospec
  • Versions: 15
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 32.0%
Dependent repos count: 34.0%
Stargazers count: 38.0%
Average: 38.8%
Dependent packages count: 51.2%
Last synced: 7 months ago

Dependencies

DESCRIPTION cran
  • ChemoSpecUtils >= 1.0 depends
  • R >= 3.5 depends
  • ggplot2 * imports
  • grDevices * imports
  • magrittr * imports
  • patchwork * imports
  • plotly * imports
  • plyr * imports
  • readJDX >= 0.6 imports
  • reshape2 * imports
  • stats * imports
  • utils * imports
  • IDPmisc * suggests
  • MASS * suggests
  • NbClust * suggests
  • R.utils * suggests
  • RColorBrewer * suggests
  • amap * suggests
  • baseline * suggests
  • bookdown * suggests
  • chemometrics * suggests
  • clusterCrit * suggests
  • elasticnet * suggests
  • grid * suggests
  • gsubfn * suggests
  • hyperSpec * suggests
  • irlba * suggests
  • js * suggests
  • jsonlite * suggests
  • knitr * suggests
  • lattice * suggests
  • mclust * suggests
  • pcaPP * suggests
  • pls * suggests
  • rmarkdown * suggests
  • robustbase * suggests
  • seriation * suggests
  • signal * suggests
  • speaq * suggests
  • tinytest * suggests
.github/workflows/build_check.yaml actions
  • actions/checkout v2 composite
  • r-lib/actions/check-r-package v2 composite
  • r-lib/actions/setup-pandoc v2 composite
  • r-lib/actions/setup-r v2 composite
.github/workflows/pkgdown.yaml actions
  • actions/cache v1 composite
  • actions/checkout v2 composite
  • r-lib/actions/setup-pandoc master composite
  • r-lib/actions/setup-r master composite