Chemometric methods to classify stationary phases for achiral packed column supercritical fluid chromatography

SUMMARY This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty‐eight columns of varied stationary phase chemistries available on the market are evaluated. The retention factors of 134 selected test compounds are used to compute hierar...

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Published inJournal of chemometrics Vol. 26; no. 3-4; pp. 52 - 65
Main Authors West, Caroline, Lesellier, Eric
Format Journal Article
LanguageEnglish
Published Chichester, UK John Wiley & Sons, Ltd 01.03.2012
Wiley Subscription Services, Inc
Subjects
Chromatography
Classification
Cluster analysis
Comparative analysis
hierarchical cluster analysis
Information
principal component analysis
quantitative structure-retention relationships
stationary phase classification
supercritical fluid chromatography
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Abstract SUMMARY This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty‐eight columns of varied stationary phase chemistries available on the market are evaluated. The retention factors of 134 selected test compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA), and quantitative structure–retention relationships (QSRRs). The use of HCA in conjunction with either PCA of QSRRs provides a classification of columns that is consistent with the experience of the SFC chromatographer. Besides, different coefficients, namely, Pearson correlation coefficient (r), selectivity difference (s2), distance (L), and angle (θ), were calculated between all couples of columns to identify a ranking index, which would provide meaningful information whenever two columns need to be compared on an objective basis. This can be the case either when an equivalent is sought for replacement of a reference column or when an orthogonal column is desired to achieve complementary selectivity. It is concluded that the θ angle and the normalized distance L/u are the best coefficients, allowing for a meaningful comparison between two columns. Copyright © 2012 John Wiley & Sons, Ltd. This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). 48 columns with varied stationary phases available on the market are evaluated. The retention factors of 134 test‐compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA) and quantitative structure‐retention relationships (QSRRs). Besides, different coefficients were calculated between all couples of columns to identify a ranking index, which would provide meaningful information, whenever two columns need to be compared on an objective basis.
AbstractList SUMMARY This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty‐eight columns of varied stationary phase chemistries available on the market are evaluated. The retention factors of 134 selected test compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA), and quantitative structure–retention relationships (QSRRs). The use of HCA in conjunction with either PCA of QSRRs provides a classification of columns that is consistent with the experience of the SFC chromatographer. Besides, different coefficients, namely, Pearson correlation coefficient (r), selectivity difference (s2), distance (L), and angle (θ), were calculated between all couples of columns to identify a ranking index, which would provide meaningful information whenever two columns need to be compared on an objective basis. This can be the case either when an equivalent is sought for replacement of a reference column or when an orthogonal column is desired to achieve complementary selectivity. It is concluded that the θ angle and the normalized distance L/u are the best coefficients, allowing for a meaningful comparison between two columns. Copyright © 2012 John Wiley & Sons, Ltd. This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). 48 columns with varied stationary phases available on the market are evaluated. The retention factors of 134 test‐compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA) and quantitative structure‐retention relationships (QSRRs). Besides, different coefficients were calculated between all couples of columns to identify a ranking index, which would provide meaningful information, whenever two columns need to be compared on an objective basis.
This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty-eight columns of varied stationary phase chemistries available on the market are evaluated. The retention factors of 134 selected test compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA), and quantitative structure-retention relationships (QSRRs). The use of HCA in conjunction with either PCA of QSRRs provides a classification of columns that is consistent with the experience of the SFC chromatographer. Besides, different coefficients, namely, Pearson correlation coefficient (r), selectivity difference (s...), distance (L), and angle (...), were calculated between all couples of columns to identify a ranking index, which would provide meaningful information whenever two columns need to be compared on an objective basis. This can be the case either when an equivalent is sought for replacement of a reference column or when an orthogonal column is desired to achieve complementary selectivity. It is concluded that the ... angle and the normalized distance L... are the best coefficients, allowing for a meaningful comparison between two columns. (ProQuest: ... denotes formulae/symbols omitted.)
SUMMARY This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty‐eight columns of varied stationary phase chemistries available on the market are evaluated. The retention factors of 134 selected test compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA), and quantitative structure–retention relationships (QSRRs). The use of HCA in conjunction with either PCA of QSRRs provides a classification of columns that is consistent with the experience of the SFC chromatographer. Besides, different coefficients, namely, Pearson correlation coefficient ( r ), selectivity difference ( s 2 ), distance ( L ), and angle ( θ ), were calculated between all couples of columns to identify a ranking index, which would provide meaningful information whenever two columns need to be compared on an objective basis. This can be the case either when an equivalent is sought for replacement of a reference column or when an orthogonal column is desired to achieve complementary selectivity. It is concluded that the θ angle and the normalized distance L /u are the best coefficients, allowing for a meaningful comparison between two columns. Copyright © 2012 John Wiley & Sons, Ltd. This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). 48 columns with varied stationary phases available on the market are evaluated. The retention factors of 134 test‐compounds are used to compute hierarchical cluster analysis (HCA), principal component analysis (PCA) and quantitative structure‐retention relationships (QSRRs). Besides, different coefficients were calculated between all couples of columns to identify a ranking index, which would provide meaningful information, whenever two columns need to be compared on an objective basis.
Author West, Caroline
Lesellier, Eric
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  organization: Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans, CNRS UMR 6005, BP 6759, 2 rue de Chartres, 45067, Orléans cedex 2, France
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2007; 1149
2003; 1012
2007; 1169
2006; 1126
2005; 536
2005; 1099
2000; 51
2005; 1075
1999; 88
2006; 1127
2011; 34
2008; 31
1999; 844
2003; 994
1994; 679
2004; 1048
2009; 1216
2010; 48
1987; 410
2008; 1203
2008; 1189
2004; 93
2000; 883
2007; 1154
2007; 1175
2003; 1000
2006; 1115
2005; 1088
2002; 965
2005; 1087
2003; 26
2004; 1030
2006; 1110
2008; 22
2004; 1034
1999; 71
2001; 911
1999; 855
2004; 1037
2005; 1100
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Snippet SUMMARY This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty‐eight columns of varied...
This paper investigates classification models for packed columns used in supercritical fluid chromatography (SFC). Forty-eight columns of varied stationary...
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SubjectTerms Chromatography
Classification
Cluster analysis
Comparative analysis
hierarchical cluster analysis
Information
principal component analysis
quantitative structure-retention relationships
stationary phase classification
supercritical fluid chromatography
Title Chemometric methods to classify stationary phases for achiral packed column supercritical fluid chromatography
URI https://api.istex.fr/ark:/67375/WNG-BGV6XK4J-Q/fulltext.pdf
https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fcem.1414
https://www.proquest.com/docview/951125582
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