Chemical Formula Parser & Data Analysis Tool

Overview

This project contains two main functionalities:

1. Chemical Formula Parser: A Python function that parses chemical formulas (such as H₂O, NaCl, or CF₄), counting the occurrences of each element and returning a dictionary.
2. Data Analysis Task: A set of data analysis techniques applied to a dataset (dataset_quantemol.csv). This analysis includes data cleaning, identifying missing values, removing duplicates, and visualizing correlations using a heatmap.

Features

1. Chemical Formula Parser

• Parses a chemical formula and returns a dictionary of elements with their counts.
• Uses regular expressions to detect element symbols and their quantities.
• Supports user input to parse any chemical formula.

2. Data Analysis Task

• Reads a dataset (dataset_quantemol.csv) and performs various data cleaning tasks.
• Calculates missing value percentages for each column.
• Removes duplicates to ensure data integrity.
• Visualizes the correlation matrix between numerical features using Seaborn heatmaps.
  • First heatmap: A standard correlation matrix.
  • Second heatmap: A correlation matrix after removing columns with only zero values.
  • Third heatmap: A correlation matrix with the upper triangle masked to remove redundant information.
• Handles empty or zero-filled columns by removing them before analysis.
• Displays heatmaps, with the option to mask the upper triangle for clarity.

Files

• chemical_formula_parser.py: Contains the function parse_chemical_formula() to parse chemical formulas and output element counts as a dictionary.
• data_analysis.py: Includes all steps for reading the dataset, cleaning it, calculating missing values, and generating visualizations.
• dataset_quantemol.csv: The dataset used for the data analysis task (this file must be present in the project directory).
• README.md: Project documentation.