CHEMOMETRIC ANALYSIS AND IT’S APPLICATION IN HERBAL DRUGS INTRODUCTION Chemometrics is, "the chemical discipline that uses mathematical, statistical, and logical techniques to create or select optimal measurement processes and experiments, and to offer maximum chemical information by analysing chemical data." ORIGIN AND DEVELOPMENT OF CHEMOMETRICS Chemometrics is the English name for the Swedish term "kemometri," which was first used in 1971 by Swedish physicist Svante Wold The following two journals were launched in the years 1986 and 1987: "Journal of Chemometrics" and "Chemometrics and Intelligent Laboratory Systems" raised the intellectualization of equipment and provided new construction techniques for new, high-dimensional hyphenated equipment CLASSIFICATION OF CHEMOMETRICS Monovariate Multivariate- Supervised, Unsupervised CHEMOMETRIC TOOLS PCA A multivariate tool called PCA It is used to identify the primary cause of variability in the data sets It is used to determine the relationship between an object and a variable and to detect cluster formatting The main goal of PCA is reducing the dimension of a data set and multivariate compression of data APPLICATION OF CHEMOMETRIC IN HERBAL PLANTS Authenticity Efficacy Consistency Safety evaluation

1. CHEMOMETRIC ANALYSIS AND IT’S
APPLICATION IN HERBAL DRUGS
Presented by
Kamini Chaturvedi
M.S. (Pharm.) – 1st Semester
Department of Natural Products
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2. FLOW OF PRESENTATION
INTRODUCTION
ORIGIN
CLASSIFICATION OF CHEMOMETRICS
CHEMOMETRIC TOOLS
APPLICATIONS
CONCLUSIONS
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3. INTRODUCTION
Chemometrics is, "the chemical discipline that uses mathematical, statistical, and logical
techniques to create or select optimal measurement processes and experiments, and to offer
maximum chemical information by analysing chemical data."
ANALYSIS
SAMPLE PREPARATION RESULT PRODUCTION AND
INTERPRETATION
CHEMOMETRICS
Biancolillo, A. et. al., Compr. Anal. Chem 2018, 80, 69-104 3

4. ORIGIN AND DEVELOPMENT OF CHEMOMETRICS
 Chemometrics is the English name for the Swedish term "kemometri," which was first used in
1971 by Swedish physicist Svante Wold
 The following two journals were launched in the years 1986 and 1987: "Journal of
Chemometrics" and "Chemometrics and Intelligent Laboratory Systems" raised the
intellectualization of equipment and provided new construction techniques for new, high-
dimensional hyphenated equipment
Kiralj, R. et.al., J. Chemom 2006, 20, 247-272. 4

5. CLASSIFICATION OF CHEMOMETRICS
CHEMOMETRICS
Monovariate Multivariate
Unsupervised
Supervised
Consonni, R. et. al., Adv. Food. Nutr. Res 2010, 59, 87-165. 5

6. CHROMATOGRAPHIC FINGERPRINT AND RELATED
CHEMOMETRIC TOOLS
RAW DATA
CHEMOMETRIC
TOOL
NOISE
+
INFORMATION
NOISE
INFORMATION
Bansal, A. et. al., J. Pharm. Anal 2014, 4, 223-233 6

7. CHEMOMETRIC TOOLS
TOOLS
Pre-processing
Extracting chemical
information
Resolution of mixtures
Displaying
data
Normalisation LLS SCC IT HELP OPA PCA ANN
Bansal, A. et. al., J. Pharm. Anal 2014, 4, 223-233 7

8. PCA
A multivariate tool called PCA
It is used to identify the primary cause of variability in the data sets
It is used to determine the relationship between an object and a variable and to detect cluster
formatting
The main goal of PCA is reducing the dimension of a data set and multivariate compression of data
Bansal, A. et. al., J. Pharm. Anal 2014, 4, 223-233 8

9. PC2
P2
3D LC/MS
data
2D
spectral/chromatographic
data
PCA
PC1
P1
µ1
µ2
PCA
Bansal, A. et. al., J. Pharm. Anal 2014, 4, 223-233 9

10. APPLICATION OF CHEMOMETRIC IN HERBAL PLANTS
• Authenticity
• Efficacy
• Consistency
• Safety evaluation
Du, J. et. al., J. Med. Plant Res 2011, 5, 4001-4008 10

11. Classification of Andrographis paniculate extracts via solvent extraction using
HPLC fingerprint and chemometric analysis
CONT…
https://www.ekgaon.com/img/p/1/8/6/4/1864-thickbox_default.jpg
Family- Acanthaceae
 Synonyms- Green chiretta, King of bitters
Pharmacological activity-
 Antidiabetic
Andrographis paniculate
 Antimalarial
 Anti-cancer
 Hepatoprotective
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 11

12.  Material: Andrographis paniculata was collected 3 months previously from the medicinal
plant garden. HPLC grade, whatman membrane filters(0.22 μm pore size)
 Chemical:  Ethanol (as a solvent )
 Acetonitrile and formic acid (as) a mobile phase
 50 µL of 0.1 M phosphate buffer (pH 7), 25 µL of 10 mM PNG ,25 µL of α-
glucosidase (0.04 µ/mL) 100 µL of 0.2 M Na2CO3 for determination
of α-glucosidase inhibition activity.
 1 mL DMSO
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 12

13. SAMPLE PREPARATION
Sample, first arranged then clean with water
Dried and pulverized to a powder
10 g powder +100 mL solvent soaked with continuous stirring (6 h) then
left without stirring (12 h)
Water, and solutions of 30%, 50%, 70% and pure ethanol used for extraction
Filtrate collected ,concentrated and then dried
HPLC and Determination of andrographolide
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 13

14. Extraction and inhibition of α-glucosidase activity
Effect of solvent concentration on α-glucosidase inhibitory activity and andrographolide yield
from A. paniculata extracts
Extraction solvent Inhibition (% ± SD)a Andrographolide content
(mg/g ± SD)b
Water 54.80±4.05 25.18±1.49
30% ethanol 58.42±2.41 50.29±1.43
50% ethanol 79.66±6.45 114.56±2.30
70% ethanol 60.02±0.32 96.48±0.89
Pure ethanol 49.58±0.97 102.08±2.73
a Average of 2 replicates b Average of 3 replicates
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6
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15. HPLC FINGERPRINTS
HPLC chromatograms of A. paniculata extracts using different solvents:
(a) Pure ethanol
(b) 70% ethanol
(c) 50% ethanol
(d) 30% ethanol
(e) water
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 15

16. a. PCA plot
b. PCA biplot
PCA PLOT OF A. PANICULATA USING DIFFERENT SOLVENT
• Pure ethanol
• 70% ethanol
• 50% ethanol
• 30% ethanol
• Water
• Variable(peak no.)
+
×
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 16

17. CONCLUSION
 Combining the HPLC fingerprint technique with PCA enabled the A. paniculata extracts to be
classified according to their solvent extraction
 The HPLC fingerprint chromatograms of the A. paniculata extracts exhibited a similar pattern
which differed only in the peak height and area of each detected peak. The 50% ethanol extract
provided a higher andrographolide content and percentage α-glucosidase inhibitory activity than
the other extracts
 Chemometrics is an emerging tool for increase the yield and optimized the conditions for
extraction of herbal medicines
Rafi, M. et. al., BMC Res. Notes 2020, 13, 1-6 17

18. THANK YOU
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