Autologously Doped and Undoped Blood Supporting ...Supporting Information for Informatics Analysis...
Transcript of Autologously Doped and Undoped Blood Supporting ...Supporting Information for Informatics Analysis...
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Supporting Information for
Informatics Analysis of Capillary Electropherograms of Autologously Doped and Undoped Blood
Shiladitya Chatterjee1, Sean C. Chapman1, George H. Major, 1 Denis L. Eggett1, Barry M. Lunt1, Christopher R. Harrison2, Matthew R. Linford1
1 Brigham Young University, Provo, Utah 84602, USA2San Diego State University, San Diego, CA 92182-1030, USA
Electronic Supplementary Material (ESI) for Analytical Methods.This journal is © The Royal Society of Chemistry 2019
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Supporting Information Figure 1. Dendrogram from a cluster analysis of the 0, 5, and 10 %
electropherograms under consideration in this study. The data were pre-processed using range-
selection followed by normalization (1-norm). ‘Clean’, ‘D5%’, and ‘D10%’ represent the 0, 5,
and 10 % samples, and ‘A’, ‘B’, and ‘C’ represent the three subjects. The numbers after ‘A’, ‘B’,
or ‘C’ represent replica runs.
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Supporting Information Figure 2. Dendrogram from a cluster analysis of the 0 %, 5 %, and 10 %
electropherograms under consideration in this study. ‘Clean’, ‘D5%’, and ‘D10%’ represent the
0 %, 5 %, and 10% samples, and ‘A’, ‘B’, and ‘C’ represent the three subjects. The numbers
after ‘A’, ‘B’, or ‘C’ represent replica runs. The data was pre-processed using range-selection
followed by autoscaling.
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Supporting Information Figure 3. RMSEC (orange) and RMSECV (blue) plots from PCA calculations of the electropherograms from Subjects A, B and C for doped (5 % and 10 %) and undoped samples.
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Supporting Information Figure 4. Scores on PC1 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 1-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 5. Scores on PC1 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 6. Scores on PC2 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 7. Scores on PC3 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 8. Scores on PC4 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 9. Scores on PC5 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 10. Scores on PC6 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 11. Scores on PC7 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 12. Scores on PC8 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 13. Scores on PC9 from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 14. Hotelling T2 vs Q residual plot from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 1-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 15. Hotelling T2 vs Q residual plot from replicate runs of Subjects A, B and C for doped (5 % and 10 %) and undoped samples for a 9-Component PCA Model. Note: The undoped samples are labeled as ‘Clean’ and the replicate runs are labeled with the subject name and run number, i.e., A2 represents the second replicate run of Subject A.
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Supporting Information Figure 16. RMSEC (orange) and RMSECV (blue) plots from PLS calculations of the electropherograms from Subjects A, B and C for doped (5 % and 10 %) and undoped samples.
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Supporting Information Figure 17. Raw PRE values of electrophoretic separations of subjects A, B and C for various doping levels (0 %, 5 % and 10 %).