Multivariate Analysis — PCA/PLS-DA & Model Validation — Hands-on

Turn high dimensional metabolomics tables into clear patterns and robust models. This module focuses on exploratory PCA, supervised PLS-DA, feature importance interpretation, and rigorous model validation so that you can distinguish real biological structure from noise, overfitting, and batch artifacts in LC–MS, GC–MS, and NMR metabolomics studies.

Multivariate Analysis — PCA/PLS-DA & Model Validation

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Session Index

Session 1 — PCA Foundations & Exploratory Data Structure Session 2 — Supervised Models: PLS-DA & Classification Session 3 — Model Validation, Overfitting & Diagnostics Session 4 — Mini Capstone: PCA/PLS-DA Workflow & Report

Session 1

Fee: Rs 8800

PCA Foundations & Exploratory Data Structure

Why multivariate analysis is essential in metabolomics

high dimensional feature spaces correlated metabolites pattern discovery vs noise

PCA concepts for metabolomics data matrices

scores and loadings explained variance effect of scaling and centering

Interpreting PCA plots for quality and biology (concepts)

outlier detection QC vs study sample patterns group trends and confounders

Session 2

Fee: Rs 11800

Supervised Models: PLS-DA & Classification

From unsupervised exploration to supervised discrimination

class labels and design PCA vs PLS-DA roles risk of overfitting

PLS-DA concepts and components in metabolomics context

latent variables scores, loadings and weights VIP scores (concepts)

Practical interpretation of PLS-DA score and loading plots

class separation and overlap influential metabolites relating patterns back to biology

Session 3

Fee: Rs 14800

Model Validation, Overfitting & Diagnostics

Why apparent separation can be misleading

overfitting in high dimensions small n / large p issues data leakage concepts

Cross validation and permutation tests (concepts)

k-fold and repeated CV Q² and R² metrics class label permutation logic

External test sets and practical diagnostic plots

training vs test performance ROC/PR curve concepts confusion matrix thinking

Session 4

Fee: Rs 18800

Mini Capstone: PCA/PLS-DA Workflow & Report

Building a full PCA–PLS-DA pipeline on a metabolomics dataset

Theory + Practical

Summarising validation metrics and biological interpretation

PCA and PLS-DA plots Q²/R² and permutation summaries top contributing metabolites list

Deliverables: PCA/PLS-DA report & model diagnostics bundle

analysis report (PDF/HTML) plots and metrics export feature importance table (CSV)

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Multivariate Analysis — PCA/PLS-DA & Model Validation Training | Patterns, Models & Validation

Multivariate Analysis — PCA/PLS-DA & Model Validation — Hands-on