1. Data Analytics for Process
Optimization
Dr. Markus Roggen

2. Introduction
Complex Biotech Discovery Ventures
CBDV is a young research venture that seeks to add fundamental scientific
insight to the field of cannabis production.
We seek to support the cannabis industry by establishing a centralized
hub in Vancouver, BC, for collaborative research focused on:
• Process Design
• Process Optimization
• Process Analytics
• Formulation Research

3. Collaborative Research
CBDV collaborates with academic, industry and private groups around the
globe. Some highlights of those collaborations are:
• University of British Columbia, Vancouver
• Loyalist College, Belleville
• Via Innovations by Dr. Monica Vialpando
• Verdient Science by Dr. Linda Klumpers
• Fritsch Milling
• PerkinElmer
• Mettler Toledo
Fundamental Collaboration

4. Research Topics
• Chemometrics and data analytics for process control and optimization
• Kinetic studies to understand mechanisms
• In-process analytics for reaction control
• Computational studies to understand mechanisms
• Process development, like crystallization
Fundamental Cannabis Chemistry

5. Research Topics
• Chemometrics and data analytics for process control and optimization
• Kinetic studies to understand mechanisms
• In-process analytics for reaction control
• Computational studies to understand mechanisms
• Process development, like crystallization
Extraction -> Decarboxylation -> Isolation

6. Extraction Optimization: Visual Guide

7. Extraction Optimization: DoE
• Optimize more than extraction vessel
• What about separation columns
• Can we isolate or enrich?
• More factors, more variables!
EC2 C1C3

8. Extraction Optimization: DoE
SFE optimized for single separator
Cannabinoid Concentration
EC2 C1C3

9. Extraction Optimization: DoE
SFE optimized for single separator
Cannabinoid Concentration

10. Extraction Optimization: DoE
SFE optimized for single separator
Cannabinoid Yield

11. Extraction Optimization: Data Science
• Experiments are costly!
• 21 Extraction Runs
• 4 Factors (temp, pressure) studied
• 105 kg Cannabis used
• Can we utilize previous runs?
• No extra experiments
• >10 Factors tracked
• 0 kg Cannabis wasted

12. Extraction Data Analytics
• Big data analytics for cannabis extraction

13. Extraction Data Analytics
• Big data analytics for cannabis extraction
Different
Cultivars
Some grouping
for cultivars

14. Extraction Data Analytics
• Big data analytics for cannabis extraction
Change axis to
extraction speed
Pump is degrading

15. Cannabis: PCA
Factors to consider:
• Temperature
• Pressure
• Time
• InputWeight
• Input Concentration
• Input Moisture
• Flow Rate
• Compound Solubility
• Cultivar
• ExtractType

16. Extractor
Cannabis: Extractor Rating
• Different instruments => different architecture
• Same model => different performance
• Cannot be compared easily

17. Decarboxylation Observation
Not all Decarboxylations are equal

18. Don’t Decarboxylate to Long
Problems of excess heating:
• Availability of instruments
• Higher costs of production
• Side reaction and degradation
• Lower yields
0
10
20
30
40
50
60
70
80
0
0.5
1
1.5
2
2.5
3
3.5
0 1000 2000 3000 4000 5000 6000
THC
THC(%)
CBN&d8-THC(%)
d8-THC
CBN
Elapsed Time (Minutes)

19. Reaction Monitoring of Decarboxylation
Current
• Subjective determination of reaction completeness
• Reactionary approach
• Inconsistent batches
• Lack of quality & process control
vs. Optimal
• Rapid
• Simple
• Accurate
• Small sample volume

20. In-Process Analytics
Infrared spectroscopy is a useful tool for reaction monitoring.
BG62-64 T0
Name
Sample 023 By Administrator Date Thursday, July 12 2018
Description
1750 8001600 1400 1200 1000
0.23
-0.01
-0.00
0.02
0.04
0.06
0.08
0.10
0.12
0.14
0.16
0.18
0.20
0.22
cm-1
A
_ Start THCA
20.87 %
End THCA
1.56 %

21. Monitoring THCA In-Process
0
5
10
15
20
25
30
35
0 10 20 30 40 50 60 70 80
THCA(%)
Elapsed Time (Minutes)

22. Monitoring THCA In-Process
0
5
10
15
20
25
30
35
0 10 20 30 40 50 60 70 80
THCA(%)
Elapsed Time (Minutes)

23. Computational Studies
Steric vs. Electronic: Exploring the Rate Difference in THCA and CBDA
Decarboxylation
https://doi.org/10.26434/chemrxiv.12909887.v1

24. Computational Studies
https://doi.org/10.26434/chemrxiv.12909887.v1
THC CBD

25. Computational Studies
https://doi.org/10.26434/chemrxiv.12909887.v1
THC CBD

26. Computational Studies
Key Findings:
• Rate determining step is the
intermolecular protonation
• Rate difference is due to steric rather
than electronic effects
https://doi.org/10.26434/chemrxiv.12909887.v1

27. Computational Studies
1: Work by Alex Siegel, presented at Emerald Conference 2020
• Δ9-THC isomerizes to Δ8-THC under heat or acid
• Δ10-THC and Δ6a,10a-THC have also been found1
• What otherTHC isomers are possible?

28. Post-Processing: Crystallization
• The process of solidifying atoms or molecules into highly
organized structures
• Commonly used in the hemp industry to purify CBD
• Current standard procedures use pentane or petroleum
ether

29. Post-Processing: Crystallization

30. Post-Processing: Crystallization
0.22
0.24
0.26
0.28
0.3
0.32
0.34
0.36
0.38
0.4
15 17 19 21 23 25 27 29
Concentration(g/mL)
Temperature (C)
Meta stable zone width for CBD in petroleum
ether
Sol. T (pure)
MSZT (pure)

31. 0.22
0.24
0.26
0.28
0.3
0.32
0.34
0.36
0.38
0.4
15 17 19 21 23 25 27 29
Concentration(g/mL)
Temperature (C)
Meta stable zone width for CBD in petroleum
ether
Sol. T (pure)
MSZT (pure)
Sol. T (curde)
MSZT (crude)
Post-Processing: Crystallization

32. Collaboration and Help
• Advanced analytical testing
• Beyond compliant testing

33. Collaboration and Help
• Advanced analytical testing
• Beyond compliant testing

34. Collaboration and Help
• Advanced analytical testing
• Beyond compliant testing
• Coming soon: particle size, skin permeability & crystallization

35. Summary
• Track everything, utilize all data
• Be like the Oakland Athletics, be like Billy Beane
• Solve problems from multiple angles
• Strive to understand the fundamentals
• Collaborate, no one can solve it alone

36. Expertise
CEO: Dr. Markus Roggen
Dr. Roggen has been actively involved in the cannabis industry for over 5 years in executive
positions overseeing production, R&D and process optimization for multiple producers. Dr.
Roggen is also a trusted advisor and mentor for multiple startups, startup accelerators and
organizations.
Co-Founder: Prof. Glenn Sammis
Prof. Sammis is an Associate Professor in the Chemistry Department at the University of British
Columbia. He has built an internationally recognized research group working on the
development of novel synthetic methods for the preparation of natural products and
pharmaceuticals.
CBDV Team
Our team covers a wide range of expertise,
including analytical chemistry, process
chemistry, engineering physics, data science
and statistics.

37. Dr. Markus Roggen markus@cbdvl.com