R Observatory: Metrics for ChemoSpec2D version 0.5.1

Balamuta, James Joseph

doi:10.5281/zenodo.21843040

ChemoSpec2D

0.5.1Package record

Exploratory Chemometrics for 2D Spectroscopy

0packages dependsuggested by 1

7.3Kdownloads / year

4.5%test coverage

8/13flavors OK

Overview

About

Maintained by Bryan A. HansonCRAN page ↗GitHub ↗Issues ↗

A collection of functions for exploratory chemometrics of 2D spectroscopic data sets such as COSY (correlated spectroscopy) and HSQC (heteronuclear single quantum coherence) 2D NMR (nuclear magnetic resonance) spectra. 'ChemoSpec2D' deploys methods aimed primarily at classification of samples and the identification of spectral features which are important in distinguishing samples from each other. Each 2D spectrum (a matrix) is treated as the unit of observation, and thus the physical sample in the spectrometer corresponds to the sample from a statistical perspective. In addition to chemometric tools, a few tools are provided for plotting 2D spectra, but these are not intended to replace the functionality typically available on the spectrometer. 'ChemoSpec2D' takes many of its cues from 'ChemoSpec' and tries to create consistent graphical output and to be very user friendly.

Changes in 0.5.1

Misc.

Branch master renamed to main with updates to README.md etc
Fix a few broken links for CRAN and general compliance as needed.
No user-facing changes.

From NEWS.md in the release

Install

R (CRAN)pak (dev)Ubuntu (r2u)Fedora (COPR)openSUSE (OBS)

install.packages("ChemoSpec2D", repos = "https://cloud.r-project.org/")

Installs the current CRAN release. Prebuilt binaries on Windows and macOS.

if (!requireNamespace("pak", quietly = TRUE))
  install.packages("pak", repos = "https://cloud.r-project.org/")
pak::pak("bryanhanson/ChemoSpec2D")

Development version from bryanhanson/ChemoSpec2D. Installs pak first if it is not already available.

Release

# enable cranapt (r2u) if it is not already set up, then install
grep -rqs r2u.stat.illinois.edu /etc/apt/sources.list /etc/apt/sources.list.d/ \
  || curl -fsSL https://raw.githubusercontent.com/eddelbuettel/r2u/master/inst/scripts/add_cranapt_noble.sh | sudo bash
sudo apt install -y r-cran-chemospec2d

Fast Ubuntu binaries via r2u (no compilation). The cranapt setup runs once and is skipped when it is already enabled. We list this channel from recorded r2u download activity rather than from a live index of the repository, so treat it as last known rather than guaranteed.

bspm (used by r2u) also needs make: sudo apt install make

# enable the iucar/cran COPR if it is not already present, then install
ls /etc/yum.repos.d/*iucar*cran*.repo >/dev/null 2>&1 \
  || sudo dnf copr enable -y iucar/cran
sudo dnf install -y R-CRAN-ChemoSpec2D

RPMs from the iucar/cran COPR, rebuilt from CRAN.

For install.packages() integration in R, also: sudo dnf install R-CoprManager

# add the autoCRAN OBS repo (Tumbleweed) if it is missing, then install
zypper -q lr | grep -qi autoCRAN \
  || sudo zypper addrepo https://download.opensuse.org/repositories/devel:/languages:/R:/autoCRAN/openSUSE_Tumbleweed/devel:languages:R:autoCRAN.repo
sudo zypper install -y R-ChemoSpec2D

RPMs auto-built from CRAN on openSUSE OBS (Tumbleweed). We list this channel from recorded autoCRAN download activity rather than from a live index of the repository, so treat it as last known rather than guaranteed.

Health

CRAN checks

5NOTE8OK

Check messages

NOTEdependencies in R coder-devel-linux-x86_64-debian-clang, r-devel-linux-x86_64-debian-gcc, r-devel-linux-x86_64-fedora-clang, r-devel-linux-x86_64-fedora-gcc, r-devel-windows-x86_64

r-devel-linux-x86_64-debian-clang, r-devel-linux-x86_64-debian-gcc, r-devel-linux-x86_64-fedora-clang, r-devel-linux-x86_64-fedora-gcc

Base package in Suggests/Enhances imported in NAMESPACE:
  ‘parallel’

r-devel-windows-x86_64

Base package in Suggests/Enhances imported in NAMESPACE:
  'parallel'

CRAN check page ↗

Slowest check: 2.6 min · r-oldrel-windows-x86_64

Status changes

NOTE8 OK, 5 NOTENow
NOTE11 OK, 2 NOTE2026-09-12
OK13 OK2026-08-05
NOTE12 OK, 1 NOTE2026-08-01
OK13 OK2026-06-09
ERROR12 OK, 1 ERROR2026-06-08

Show 1 earlier changeHide 1 earlier change

OK14 OK2026-03-10

Advisories

none known

How this is measured·How advisories are found

Documentation

In release 0.5.1

README· In the repository, left out of the releaseVignettesYes · 1 · dynamicNEWSYes · 100% structured · mentions 0.5.1Citation fileNo

Help pages: 34includes a package overview page
Examples that run: 88%14 run in a plain check · 2 never run
Exported functions with examples: 54%
Documented parameters: 100%
Return-value docs: 64%
Help pages citing references: 15%

Vignettes (1)

ChemoSpec2D: Exploratory Chemometrics for 2D Spectroscopy

How these are measured

Downloads

7.3K

CRAN downloads in the past year

Rank #6,300 · ~20/day · ~612/mo

Releases R versions

Daily download trend is not available in this view yet.

50230 days

1.3K90 days

7.3K1 year

Compare downloads with other packages →

Also on102 r2u9 autocran81 c2d4u

How downloads are counted

Repository

bryanhanson/chemospec2d ↗Account: bryanhanson

4Stars

2Forks

0Open issues

0Open PRs

0Releases

178Commits

1Commit identities

spectroscopy2d-spectranmr

178 commits · Last activity 2025-04-09 · 0% stars, 30d

Responsiveness

How these are sampled

PRs merged (all time): not measured
Median days to close, 50 most recently updated closed issues: 24
Median days to close, 50 most recently updated closed PRs: not measured

Stars over time

2021-01-02 · 22026-07-07 · 4

How these are measured

PracticesBeta

5 development-tooling and community-health practices detected across 2 families in the upstream repository

Checks run against github.com/bryanhanson/chemospec2d on 2026-10-18.

Continuous integration (2)

GitHub ActionsR CMD check workflow

The R CMD check workflow runs on Linux, macOS and Windows, and on R-devel

Docs source (3)

pkgdown

GitHub Pages site last deployed 2025-04-09 · The repository has a site deploy workflow

How this is detected·Detection ruleset v3 (2026-09-26)

Dependencies

Declared dependencies

21 external dependencies (excludes base and recommended)

Installing ChemoSpec2D adds 68 packages (37 with compiled code, 66 MB of source tarballs). Heaviest: stringi 11 MB, ggplot2 6.0 MB, data.table 5.7 MB.

Depends (2)

R >= 3.5ChemoSpecUtils

Imports (5)

toolsutilscolorspace readJDX ggplot2

LinkingTo (0)

none

Suggests (18)

knitr tinytest irlba ThreeWay multiwayparallelmatrixStats R.utils mlrMBO ParamHelpers smoof mlr lhs RcppRoll rmarkdown robustbase bookdown CMLS

Enhances (0)

none

Dependency license breakdown →

Reverse dependencies

0direct

0indirect

Suggested by 1

Suggests, most downloaded first

ChemoSpecUtils

How these are counted

Code & Tests

Datasets

People & History

People (1)

Bryan A. Hanson

Author, Maintainer since 0.2.0 (2018)

Releases (8)

Pick two releases to compare their code metrics.

R
R 4.6.0 released · 2026-04-24
R
R 4.5.0 released · 2025-04-11
0.5.1Latest
record
2025-04-09 · current release · diff ↗ ·
removed 24 exports
.AlignArraysMBO, .addLegend, .chkArgs, .chkReqGraphicsPkgs, .cleanArgs2D, .createScale, .drawScale, .evalArrayOverlapMBO, .findExtreme, .findNA, .findZeros, .getAlignOrder, .getLimits, .getPN, .makeArray, .makeArray2, .mapColors, .noiseSurface, .plotEngine, .rescale, .sH, .shiftArray, .symAroundZero, .unstack
R
R 4.4.0 released · 2024-04-24
R
R 4.3.0 released · 2023-04-21
R
R 4.2.0 released · 2022-04-22
0.5.0
record
2021-10-11 · diff ↗ ·
added 1 export
.chkReqGraphicsPkgs
R
R 4.1.0 released · 2021-05-18
0.4.187
record
2021-03-16 · diff ↗
0.4.176
record
2020-08-31 · diff ↗
R
R 4.0.0 released · 2020-04-24
0.4.147
record
2020-02-19 · diff ↗ ·
removed 1 export
.computeTicks

added 4 exports
.cleanArgs2D, LofC, LofL, computeVolume
0.3.166
record
2019-06-09 · diff ↗ ·
removed 3 exports
miaLoadings, pfacLoadings, toChemoSpec

added 12 exports
.AlignArraysMBO, .evalArrayOverlapMBO, .findZeros, .getAlignOrder, .makeArray2, .noiseSurface, .shiftArray, .unstack, hats_alignSpectra2D, plotLoadings2D, popSpectra2D, shiftSpectra2D
R
R 3.6.0 released · 2019-04-26
0.2.19
record
2019-03-01 · diff ↗
0.2.0
record
2018-12-09

Show 1 earlier eventHide 1 earlier event

R
R 3.5.0 released · 2018-04-23

Package metadata

First published: 2018-12-09
Total releases: 8 / 8 yrs
License: GPL-3 OSI
Minimum R: ≥ 3.5
Bundled data: 73 KB / 2 files
Download size: 430 KB

Appears in task views

Chemometrics and Computational Physics

Cite

Cite this package

Run in R for the authors' preferred citation:

citation("ChemoSpec2D")

Format

Hanson, B. A. (2025). ChemoSpec2D: Exploratory Chemometrics for 2D Spectroscopy (Version 0.5.1) [Computer software]. https://doi.org/10.32614/CRAN.package.ChemoSpec2D

This package has no citation file, so citation() returns this entry built from DESCRIPTION.

Cite the R Observatory

For a number measured here: a download total, a coverage figure, an archival date.

Format

APA

Balamuta, J. J. (2026). R Observatory: Metrics for ChemoSpec2D version 0.5.1 [Data set]. HJJB, LLC. Data release v2026-10-22. https://doi.org/10.5281/zenodo.21843040

From data release v2026-10-22, which the citation names so these numbers can be found later. More on citing and the projects behind them.

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