Machine Learning Classification of Gas Chromatography Data

Gas Chromatography (GC) is a technique for separating volatile compounds by relying on adherence differences in the chemical components of the compound. As conditions within the GC are changed, components of the mixture elute at different times. Sensors measure the elution and produce data which becomes chromatograms. By analyzing the chromatogram, the presence and quantity of the mixture's constituent components can be determined. Machine Learning (ML) is a field consisting of techniques by which machines can independently analyze data to derive their own procedures for processing it. Additionally, there are techniques for enhancing the performance of ML algorithms. Feature Selection is a technique for improving performance by using a specific subset of the data. Feature Engineering is a technique to transform the data to make processing more effective. Data Fusion is a technique which combines multiple sources of data so as to produce more useful data. This thesis applies machine learning algorithms to chromatograms. Five common machine learning algorithms are analyzed and compared, including K-Nearest Neighbour (KNN), Support Vector Machines (SVM), Convolutional Neural Network (CNN), Decision Tree, and Random Forest (RF). Feature Selection is tested by applying window sweeps with the KNN algorithm. Feature Engineering is applied via the Principal Component Analysis (PCA) algorithm. Data Fusion is also tested. It was found that KNN and RF performed best overall. Feature Selection was very beneficial overall. PCA was helpful for some algorithms, but less so for others. Data Fusion was moderately beneficial.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Electrical Engineering

Department dc:contributor.department

Electrical Engineering

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2023

Author dc:creator

• Clark, Evan Peter

Chair dc:contributor.committeechair

• Nazhandali, Leyla

Committee members dc:contributor.committeemember

• Abbott, Amos L.
• Eldardiry, Hoda

• Gas Chromatography
• Machine Learning
• Classification

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en

Dc Identifier Other

vt_gsexam:38277

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/116146