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Optimal experimental designs for estimating Henry's law constants via the method of phase ratio variation.

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Title: Optimal experimental designs for estimating Henry's law constants via the method of phase ratio variation.
Authors: Kapelner, Adam1 kapelner@qc.cuny.edu, Krieger, Abba2 krieger@wharton.upenn.edu, Blanford, William J.3 william.blanford@qc.cuny.edu
Source: Journal of Chromatography A. Oct2016, Vol. 1468, p183-191. 9p.
Subjects: Henry's law, Optimal designs (Statistics), Gas chromatography, Volatile organic compounds, Regression analysis, Experimental design
Abstract: When measuring Henry's law constants ( k H ) using the phase ratio variation (PRV) method via headspace gas chromatography ( G C ), the value of k H of the compound under investigation is calculated from the ratio of the slope to the intercept of a linear regression of the inverse G C response versus the ratio of gas to liquid volumes of a series of vials drawn from the same parent solution. Thus, an experimenter collects measurements consisting of the independent variable (the gas/liquid volume ratio) and dependent variable (the G C − 1 peak area). A review of the literature found that the common design is a simple uniform spacing of liquid volumes. We present an optimal experimental design which estimates k H with minimum error and provides multiple means for building confidence intervals for such estimates. We illustrate performance improvements of our design with an example measuring the k H for Naphthalene in aqueous solution as well as simulations on previous studies. Our designs are most applicable after a trial run defines the linear G C response and the linear phase ratio to the G C − 1 region (where the PRV method is suitable) after which a practitioner can collect measurements in bulk. The designs can be easily computed using our open source software optDesignSlopeInt , an R package on CRAN . [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 118523515
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Optimal experimental designs for estimating Henry's law constants via the method of phase ratio variation.
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  Data: <searchLink fieldCode="AR" term="%22Kapelner%2C+Adam%22">Kapelner, Adam</searchLink><relatesTo>1</relatesTo><i> kapelner@qc.cuny.edu</i><br /><searchLink fieldCode="AR" term="%22Krieger%2C+Abba%22">Krieger, Abba</searchLink><relatesTo>2</relatesTo><i> krieger@wharton.upenn.edu</i><br /><searchLink fieldCode="AR" term="%22Blanford%2C+William+J%2E%22">Blanford, William J.</searchLink><relatesTo>3</relatesTo><i> william.blanford@qc.cuny.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Chromatography+A%22">Journal of Chromatography A</searchLink>. Oct2016, Vol. 1468, p183-191. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Henry's+law%22">Henry's law</searchLink><br /><searchLink fieldCode="DE" term="%22Optimal+designs+%28Statistics%29%22">Optimal designs (Statistics)</searchLink><br /><searchLink fieldCode="DE" term="%22Gas+chromatography%22">Gas chromatography</searchLink><br /><searchLink fieldCode="DE" term="%22Volatile+organic+compounds%22">Volatile organic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Regression+analysis%22">Regression analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Experimental+design%22">Experimental design</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: When measuring Henry's law constants ( k H ) using the phase ratio variation (PRV) method via headspace gas chromatography ( G C ), the value of k H of the compound under investigation is calculated from the ratio of the slope to the intercept of a linear regression of the inverse G C response versus the ratio of gas to liquid volumes of a series of vials drawn from the same parent solution. Thus, an experimenter collects measurements consisting of the independent variable (the gas/liquid volume ratio) and dependent variable (the G C − 1 peak area). A review of the literature found that the common design is a simple uniform spacing of liquid volumes. We present an optimal experimental design which estimates k H with minimum error and provides multiple means for building confidence intervals for such estimates. We illustrate performance improvements of our design with an example measuring the k H for Naphthalene in aqueous solution as well as simulations on previous studies. Our designs are most applicable after a trial run defines the linear G C response and the linear phase ratio to the G C − 1 region (where the PRV method is suitable) after which a practitioner can collect measurements in bulk. The designs can be easily computed using our open source software optDesignSlopeInt , an R package on CRAN . [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=118523515
RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.chroma.2016.08.049
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 9
        StartPage: 183
    Subjects:
      – SubjectFull: Henry's law
        Type: general
      – SubjectFull: Optimal designs (Statistics)
        Type: general
      – SubjectFull: Gas chromatography
        Type: general
      – SubjectFull: Volatile organic compounds
        Type: general
      – SubjectFull: Regression analysis
        Type: general
      – SubjectFull: Experimental design
        Type: general
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      – TitleFull: Optimal experimental designs for estimating Henry's law constants via the method of phase ratio variation.
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            NameFull: Kapelner, Adam
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            NameFull: Krieger, Abba
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            NameFull: Blanford, William J.
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            – D: 14
              M: 10
              Text: Oct2016
              Type: published
              Y: 2016
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              Value: 1468
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            – TitleFull: Journal of Chromatography A
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