Prisma software by Christiano dos Santos, PhD

PRISMA - software that reads ORCA (versions 4 & 5) output file, extract IR frequencies, apply Lorentz convolution, and creates new csv file with infrared transmitance data in range 400-4000cm^-1. main functions: abrir arquivo => open .out ORCA file generate IR spectrum with lorentzian convolution find negative frequencies create batch file: it can read multiple folder structure and convert .out -> csv files (this function needs to be improved for reading any data folder structure, it's hardcoded for my specific structure)

🛰 Social media

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💡 Skills

Git & GitHub

R, Python, Data Science

Book author - Design of Experiments Chemistry - Drug analysis

• Development of Analytical Methods for Analysis of Drugs of Abuse in Biological Fluids using Design of Experiments and Response Surface Methodology, c. 10 -Advanced Pharmacy, 2023.