Grouping of complex substances using analytical chemistry data: A framework for quantitative evaluation and visualization

• Melis Onel,

  Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft

  Affiliations Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, TX, United States of America, Texas A&M Energy Institute, Texas A&M University, College Station, TX, United States of America

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• Burcu Beykal,

  Roles Visualization, Writing – original draft

  Affiliations Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, TX, United States of America, Texas A&M Energy Institute, Texas A&M University, College Station, TX, United States of America

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• Kyle Ferguson,

  Roles Data curation, Investigation

  Affiliation Department of Veterinary Integrative Biosciences, Texas A&M University, College Station, TX, United States of America

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• Weihsueh A. Chiu,

  Roles Investigation, Supervision

  Affiliation Department of Veterinary Integrative Biosciences, Texas A&M University, College Station, TX, United States of America

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• Thomas J. McDonald,

  Roles Conceptualization, Data curation, Supervision

  Affiliation Department of Environmental and Occupational Health, Texas A&M University, College Station, TX, United States of America

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• Lan Zhou,

  Roles Investigation, Methodology

  Affiliation Department of Statistics, Texas A&M University, College Station, TX, United States of America

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• John S. House,

  Roles Software, Visualization, Writing – review & editing

  Affiliation Bioinformatics Research Center, North Carolina State University, Raleigh, NC, United States of America

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• Fred A. Wright,

  Roles Conceptualization, Investigation, Methodology, Visualization, Writing – review & editing

  Affiliations Bioinformatics Research Center, North Carolina State University, Raleigh, NC, United States of America, Departments of Statistics and Biological Sciences, North Carolina State University, Raleigh, NC, United States of America

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• David A. Sheen,

  Roles Data curation

  Affiliation Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, MD, United States of America

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• Ivan Rusyn ,

  Contributed equally to this work with: Ivan Rusyn, Efstratios N. Pistikopoulos

  Roles Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: irusyn@cvm.tamu.edu (IR); stratos@tamu.edu (ENP)

  Affiliation Department of Veterinary Integrative Biosciences, Texas A&M University, College Station, TX, United States of America

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• Efstratios N. Pistikopoulos

  Contributed equally to this work with: Ivan Rusyn, Efstratios N. Pistikopoulos

  Roles Funding acquisition, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: irusyn@cvm.tamu.edu (IR); stratos@tamu.edu (ENP)

  Affiliations Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, TX, United States of America, Texas A&M Energy Institute, Texas A&M University, College Station, TX, United States of America

  http://orcid.org/0000-0001-6220-818X

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