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LLSR—An R Package for Data Analysis of Aqueous Two-Phase Systems

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    LLSR—An R Package for Data Analysis of Aqueous Two-Phase Systems
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    • Diego F. Coêlho*
      Diego F. Coêlho
      Campinas State University, School of Chemical Engineering, Av. Albert Einstein, 500, 13083-852, Campinas, São Paulo, Brazil
      *Tel.: +55 19 3788 3952. Fax: +55 19 3788 3894. E-mail: [email protected]
      More by Diego F. Coêlho
      Orcidhttp://orcid.org/0000-0002-2123-5891
    • Jonathan G. Huddleston
      Jonathan G. Huddleston
      Advanced Bioprocessing Centre, Institute of Environment, Health and Societies, College of Engineering, Design and Physical Sciences, Brunel University London, Uxbridge, UB8 3PH, United Kingdom
      More by Jonathan G. Huddleston
      Orcidhttp://orcid.org/0000-0001-5454-540X
    • Louise L. Tundisi
      Louise L. Tundisi
      Campinas State University, Faculty of Pharmaceutical Sciences, 13083-871, Campinas, São Paulo, Brazil
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    • Pedro V. O. Menezes
      Pedro V. O. Menezes
      Chemical Engineering Department, Sergipe Federal University, 49000-100, São Cristóvão, Sergipe, Brazil
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    • Carla C. S. Porto
      Carla C. S. Porto
      Process Engineering Post-Graduation Program, Colloidal Systems Study Centre, Technology and Research Institute, Tiradentes University, 49010-390, Aracaju, Sergipe, Brazil
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    • Priscila G. Mazzola
      Priscila G. Mazzola
      Campinas State University, Faculty of Pharmaceutical Sciences, 13083-871, Campinas, São Paulo, Brazil
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    • Roberto R. Souza
      Roberto R. Souza
      Chemical Engineering Department, Sergipe Federal University, 49000-100, São Cristóvão, Sergipe, Brazil
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    • Elias B. Tambourgi
      Elias B. Tambourgi
      Campinas State University, School of Chemical Engineering, Av. Albert Einstein, 500, 13083-852, Campinas, São Paulo, Brazil
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    Other Access OptionsSupporting Information (1)

    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2019, 64, 11, 4815–4826
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    https://doi.org/10.1021/acs.jced.9b00317
    Published June 17, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    In this article we present LLSR, an R package for the characterization of aqueous two-phase systems (ATPS). The scope of existing mathematical descriptions is ported to R and expanded with the implementation of a database of phase diagram parameters. The package applies nonlinear regression analysis to calculate the fitting parameters of well-known empirical equations—such as the ones described by Merchuk and Murugesan—using data obtained from articles published in high quality journals. The database is based on empirical data obtained from published manuscripts and provides a software package with the potential to reduce experimental effort and save resources throughout the development of an ATPS-based process or product. The package requires only minimal knowledge of R and can be installed directly from its console, and the results are easily exported for subsequent analyses. Detailed examples of usage and descriptions of the package capabilities, including built-in database search functions, are demonstrated by characterizing a poly(ethylene glycol) 2000/ammonium sulfate ATPS, the data of which is provided with the package. Additional online resources for the package are also described, including the procedure to allow users to contribute to LLSR in order to expand its database and capabilities.

    Copyright © 2019 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jced.9b00317.

    • Description of the spreadsheet template distributed along with the LLSR package, including required fields for all worksheets, is reported in Table S1. The description establishes both data format and data layout for the spreadsheet in order to allow LLSR to read its content (PDF)

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    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2019, 64, 11, 4815–4826
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jced.9b00317
    Published June 17, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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