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# CITATION 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 "fitnmr" in publications use:'
type: software
license: GPL-3.0-only
title: 'fitnmr: Multidimensional Nuclear Magnetic Resonance Peak Fitting and Analysis'
version: '1.1'
doi: 10.1016/j.jmr.2020.106773
identifiers:
- type: doi
  value: 10.32614/CRAN.package.fitnmr
abstract: Tools for fitting and analyzing 1D-4D nuclear magnetic resonance spectra
  with analytical models of peak shapes and peak groups. The package reads spectra
  in 'NMRPipe' format, builds constrained parameter structures for chemical shifts,
  line widths, scalar couplings, volumes, and phases, and performs nonlinear least-squares
  optimization for iterative peak discovery or simultaneous fits across multiple spectra.
  It also provides methods for visualization, preprocessing, and kinetic analysis
  of 1D time-series data, including automated phase optimization, solvent suppression,
  time-domain correction for frequency shifts and line broadening, modeling spectra
  as linear combinations of two component spectra, and exponential rate fitting.
authors:
- family-names: Smith
  given-names: Colin
  email: colin.smith@wesleyan.edu
preferred-citation:
  type: article
  title: Resolving overlapped signals with automated FitNMR analytical peak modeling
  authors:
  - family-names: Dudley
    given-names: Joshua A.
  - family-names: Park
    given-names: Sojeong
  - family-names: MacDonald
    given-names: Meagan E.
  - family-names: Fetene
    given-names: Emanual
  - family-names: Smith
    given-names: Colin A.
  journal: Journal of Magnetic Resonance
  year: '2020'
  volume: '318'
  doi: 10.1016/j.jmr.2020.106773
  start: '106773'
repository: https://smith-group.r-universe.dev
repository-code: https://github.com/smith-group/fitnmr/
commit: 3e9bb7d758c8b5b9f00b77d3bcd579088475466c
url: https://smith-group.github.io/fitnmr/
date-released: '2026-05-13'
contact:
- family-names: Smith
  given-names: Colin
  email: colin.smith@wesleyan.edu
references:
- type: article
  title: Analysis of chi angle distributions in free amino acids via multiplet fitting
    of proton scalar couplings
  authors:
  - family-names: Syed
    given-names: Nabiha R.
  - family-names: Masud
    given-names: Nafisa B.
  - family-names: Smith
    given-names: Colin A.
  journal: Magnetic Resonance
  year: '2024'
  volume: '5'
  doi: 10.5194/mr-5-103-2024
  start: 103-120
- type: article
  title: Deamidation and isomerization to elusive isoaspartate in a computationally
    designed miniprotein
  authors:
  - family-names: Blejec
    given-names: Katerina M.
  - family-names: Smith
    given-names: Colin A.
  journal: Protein Science
  year: '2026'
  volume: '35'
  issue: '3'
  doi: 10.1002/pro.70508
  start: e70508