# ------------------------------------------------
# CITATION.cff file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "serrsBayes" in publications use:'
type: software
license: GPL-2.0-or-later
title: 'serrsBayes: Bayesian Modelling of Raman Spectroscopy'
version: 0.6-1
doi: 10.5281/zenodo.3861862
identifiers:
- type: doi
  value: 10.32614/CRAN.package.serrsBayes
abstract: '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) <https://doi.org/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.'
authors:
- family-names: Moores
  given-names: Matt
  email: mmoores@gmail.com
  orcid: https://orcid.org/0000-0003-4531-3572
- family-names: Carson
  given-names: Jake
  email: Jake.Carson@warwick.ac.uk
  orcid: https://orcid.org/0000-0002-7896-0971
- family-names: Girolami
  given-names: Mark
  orcid: https://orcid.org/0000-0003-3008-253X
preferred-citation:
  type: manual
  title: 'serrsBayes: Bayesian Modelling of Raman Spectroscopy'
  authors:
  - family-names: Moores
    given-names: Matthew T.
  - family-names: Carson
    given-names: Jake
    email: Jake.Carson@warwick.ac.uk
    orcid: https://orcid.org/0000-0002-7896-0971
  - family-names: Eddelbuettel
    given-names: Dirk
  - family-names: Moskowitz
    given-names: Benjamin
  - family-names: Gracie
    given-names: Kirsten
  - family-names: Faulds
    given-names: Karen
  - family-names: Graham
    given-names: Duncan
  - family-names: Girolami
    given-names: Mark
    orcid: https://orcid.org/0000-0003-3008-253X
  year: '2026'
  doi: 10.5281/zenodo.3861862
  url: https://CRAN.R-project.org/package=serrsBayes
repository: https://cran.r-universe.dev
repository-code: https://github.com/mooresm/serrsBayes
commit: faeaed77236fe6b0901d63b1645ff92eae7c037e
url: https://mooresm.github.io/serrsBayes/
date-released: '2026-10-21'
contact:
- family-names: Moores
  given-names: Matt
  email: mmoores@gmail.com
  orcid: https://orcid.org/0000-0003-4531-3572
references:
- type: generic
  title: Bayesian modelling and quantification of Raman spectroscopy
  authors:
  - family-names: Moores
    given-names: Matthew T.
  - family-names: Gracie
    given-names: Kirsten
  - family-names: Carson
    given-names: Jake
  - family-names: Faulds
    given-names: Karen
  - family-names: Graham
    given-names: Duncan
  - family-names: Girolami
    given-names: Mark
  editors:
  - family-names: Wood
    given-names: D. R.
  - family-names: Etheridge
    given-names: A. M.
  - family-names: Gier
    given-names: J.
    name-particle: de
  - family-names: Joshi
    given-names: N.
  collection-title: 2025 MATRIX annals. Part II
  collection-type: collection
  volume: '10'
  publisher:
    name: Springer
    address: Cham, Switzerland
  year: '2026'
  doi: 10.48550/arXiv.1604.07299
  url: https://www.matrix-inst.org.au/wp_Matrix2016/wp-content/uploads/2025/2025_Pathiraja/MOORES.pdf
  start: '417'
  end: '428'
- type: article
  title: Preferential attachment of specific fluorescent dyes and dye labeled DNA
    sequences in a surface enhanced Raman scattering multiplex
  authors:
  - family-names: Gracie
    given-names: Kirsten
  - family-names: Moores
    given-names: Matthew T.
  - family-names: Smith
    given-names: W. Ewen
  - family-names: Harding
    given-names: Kerry
  - family-names: Girolami
    given-names: Mark
  - family-names: Graham
    given-names: Duncan
  - family-names: Faulds
    given-names: Karen
  journal: Analytical Chemistry
  year: '2016'
  volume: '88'
  issue: '2'
  doi: 10.1021/acs.analchem.5b02776
  start: '1147'
  end: '1153'
- type: generic
  title: Preferential attachment of specific fluorescent dyes and dye labelled DNA
    sequences in a SERS multiplex
  authors:
  - family-names: Gracie
    given-names: Kirsten
  year: '2015'
  publisher:
    name: University of Strathclyde
  notes: Dataset
  doi: 10.15129/2c186689-2334-4746-955e-f9579ca15909
- type: article
  title: Bayesian quantification for coherent anti-Stokes Raman scattering spectroscopy
  authors:
  - family-names: Härkönen
    given-names: Teemu
  - family-names: Roininen
    given-names: Lassi
  - family-names: Moores
    given-names: Matthew T.
  - family-names: Vartiainen
    given-names: Erik M.
  journal: The Journal of Physical Chemistry B
  year: '2020'
  volume: '124'
  issue: '32'
  doi: 10.1021/acs.jpcb.0c04378
  start: '7005'
  end: '7012'