Bayesian Modelling of Raman Spectroscopy
Overview
Sequential Monte Carlo (SMC) algorithms for fitting a generalised additive mixed model (GAMM) to surface-enhanced resonance Raman spectroscopy (SERRS), using the method of Moores et al. (2026) doi:10.48550/arXiv.1604.07299. Multivariate observations of SERRS are highly collinear and lend themselves to a reduced-rank representation. The GAMM separates the SERRS signal into three components: a sequence of Lorentzian, Gaussian, or pseudo-Voigt peaks; a smoothly-varying baseline; and additive white noise. The parameters of each component of the model are estimated iteratively using SMC. The posterior distributions of the parameters given the observed spectra are represented as a population of weighted particles.
New Features
- Added unit tests for
residualResamplingandresampleParticles - Migrated pkgdown website from
Bug Fixes
- Fixed residual resampling in
fitSpectraSMC: parents were not kept in place, so the in-place (OpenMP-parallel) copy could overwrite particles that were still being copied from. This caused biased resampling and, with multiple threads, a data race (CRAN check failure on r-devel-linux-x86_64-fedora-gcc) resampleParticlesnow copies the full spectral signature of each particle, not only the firstnpeakswavenumbersresidualResamplingno longer modifies the caller's log-weights
From NEWS.md in the release
Install
Health
- OK13 OK2026-10-23
- ERROR12 OK, 1 ERROR2026-10-20
- OK13 OK2026-10-07
- NOTE11 OK, 2 NOTE2026-05-12
- WARNING11 OK, 1 NOTE, 1 WARNING2026-05-11
Show 3 earlier changesHide 3 earlier changes
- NOTE10 OK, 4 NOTE2026-04-22
- ERROR9 OK, 4 NOTE, 1 ERROR2026-04-18
- NOTE10 OK, 4 NOTE2026-03-10
Documentation
- Help pages
- 27includes a package overview page
- Examples that run
- 100%10 run in a plain check
- Exported functions with examples
- 41%
- Documented parameters
- not tracked
- Return-value docs
- not tracked
- Help pages citing references
- 44%
Downloads
Repository
- PRs merged (all time)
- 100%
- Median days to close, 50 most recently updated closed issues
- 1,146
- Median days to close, 50 most recently updated closed PRs
- 2
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9 development-tooling and community-health practices detected across 6 families in the upstream repository
Checks run against github.com/mooresm/serrsbayes on 2026-10-21.
The R CMD check workflow runs on Linux, macOS and Windows, and on R-devel
GitHub Pages site last deployed 2026-10-21
pkgdown site last built 2026-10-21
Show all practicesHide 2 practices
Dependencies
Installing serrsBayes adds 3 packages (3 with compiled code, 3.5 MB of source tarballs). Heaviest: Rcpp 1.8 MB, RcppEigen 1.7 MB, truncnorm 11 KB.
Code & Tests
Datasets
People & History
Pick two releases to compare their code metrics.
- 0.6-1Latest2026-10-21 · current release · diff ↗ ·
listed once in CRAN's queue
Seen in one reading of CRAN's incoming queue, at 2026-10-21 10:55 UTC, so it stayed less than the time between readings. - 0.6-02026-10-03 · diff ↗
- RR 4.6.0 released · 2026-04-24
- RR 4.5.0 released · 2025-04-11
- RR 4.4.0 released · 2024-04-24
- RR 4.3.0 released · 2023-04-21
- RR 4.2.0 released · 2022-04-22
- 0.5-02021-06-28 · diff ↗
- 0.4-22021-06-07 · diff ↗
- RR 4.1.0 released · 2021-05-18
- RR 4.0.0 released · 2020-04-24
- 0.4-12020-02-05 · diff ↗
- 0.4-02019-04-29 · diff ↗
- RR 3.6.0 released · 2019-04-26
- 0.3-132018-06-05 · diff ↗
- RR 3.5.0 released · 2018-04-23
Package metadata
- First published
- 2018-02-14
- Total releases
- 10 / 8 yrs
- License
- GPL (>= 2) | file LICENSE OSI
- Minimum R
- ≥ 3.5.0
- Bundled data
- 267 KB / 4 files
- Download size
- 891 KB
Cite
Cite this package
Run in R for the authors' entry:
citation("serrsBayes")The package provides a citation file, so citation() returns the authors' own entry.
It points to 10.5281/zenodo.3861862, 10.48550/arxiv.1604.07299, 10.1021/acs.analchem.5b02776, 10.15129/2c186689-2334-4746-955e-f9579ca15909, 10.1021/acs.jpcb.0c04378.
Cite the R Observatory
For a number measured here: a download total, a coverage figure, an archival date.
From data release v2026-10-25, which the citation names so these numbers can be found later. More on citing and the projects behind them.