Document Type
Oral Presentation
Location
Oxford Conference Center, Oxford MS
Event Website
https://oxfordicsb.org/
Start Date
7-4-2025 1:45 PM
Description
HPTLC has been a major analytical tool for the botanical industry for many years. Its strength has been the ability to provide multiple chromatograms for parallel visual comparison of standards and samples. It’s weakness has been the lack of digitization to allow objective chemometric analysis of the data. Two studies are presented: analysis of 3 species of Echinacea (E. angustifolia, E. palida, and E. purpurea) and analysis of cranberry supplements, fruits, and juices (35 supplements, 8 dried fruits, and 4 juices). Accurate comparison of the patterns of the chromatograms required pre-processing: removing initial and final peaks, derivatization, alignment of samples (within and between plates), sample normalization (sum of square of intensities = 1.0), mean centering, and scaling (division by square root of the standard deviation). Comparison of quantitative values did not use sample normalization. The Echinacea species were easily differentiated as 3 distinctly separated clusters in a 2-dimensional plot (PC2 vs PC1) with inconsistencies in the chromatographic peak shapes appearing in the 3rd dimension (PC3). Cranberry fruit, juice, and supplements were easily distinguished as were the different compositions and concentrations of the supplements. Use of soft independent class analogy (SIMCA) allowed statistical analysis of the significance of the chromatographic differences. Application of off-the-shelf chemometric methods to digitized HPTLC data provides an easy approach to in-depth analysis of chromatographic data.
Recommended Citation
Zhang, Menglian and Sun, Jianghao, "Digitization of HPTLC chromatograms for chemometric analysis" (2025). Oxford ICSB. 8.
https://egrove.olemiss.edu/icsb/2025_ICSB/Schedule/8
Publication Date
April 2025
Accessibility Status
Screen reader accessible, Searchable text
Included in
Digitization of HPTLC chromatograms for chemometric analysis
Oxford Conference Center, Oxford MS
HPTLC has been a major analytical tool for the botanical industry for many years. Its strength has been the ability to provide multiple chromatograms for parallel visual comparison of standards and samples. It’s weakness has been the lack of digitization to allow objective chemometric analysis of the data. Two studies are presented: analysis of 3 species of Echinacea (E. angustifolia, E. palida, and E. purpurea) and analysis of cranberry supplements, fruits, and juices (35 supplements, 8 dried fruits, and 4 juices). Accurate comparison of the patterns of the chromatograms required pre-processing: removing initial and final peaks, derivatization, alignment of samples (within and between plates), sample normalization (sum of square of intensities = 1.0), mean centering, and scaling (division by square root of the standard deviation). Comparison of quantitative values did not use sample normalization. The Echinacea species were easily differentiated as 3 distinctly separated clusters in a 2-dimensional plot (PC2 vs PC1) with inconsistencies in the chromatographic peak shapes appearing in the 3rd dimension (PC3). Cranberry fruit, juice, and supplements were easily distinguished as were the different compositions and concentrations of the supplements. Use of soft independent class analogy (SIMCA) allowed statistical analysis of the significance of the chromatographic differences. Application of off-the-shelf chemometric methods to digitized HPTLC data provides an easy approach to in-depth analysis of chromatographic data.
https://egrove.olemiss.edu/icsb/2025_ICSB/Schedule/8