Isotscope is a IUPAC name aware isotopic pattern calculator.

Direct Analysis in Real Time (DART) Mass Spectrometry Data Analysis

Program to read output of a Beckman DU 520 through serial connection

Evaluation of potentiometric acid-base titrations by non-linear curve fitting

Python code to identify and calculate decomposition of materials using Raman spectroscopy

Decompose Thermo Gravimetrical Analysis (TGA) curves into simpler logistic curves representing mass-change events with a chemical interpretation. All of the analysis is performed with the TensorFlow library for the creation of a NN-analogous model and optimization.

Python code to identify and calculate decomposition of materials using Raman spectroscopy

Topino: A graphical tool for assessment of molecular-stream separations

Supplementary material for the manuscript: Potential source areas for atmospheric lead reaching Ny-Ålesund from 2010 to 2018. Authors: Andrea Bazzano, Stefano Bertinetti, Francisco Ardini, David Cappelletti and Marco Grotti.

This case serves as an illustration how data science can help analytical chemistry, in-field analysis and ecology. An additional point to be stressed is the reality of the subject case. The best practice for data scientists always consists in facing difficulties present in real cases – data cleaning, preparation, analysis of the data logic, stra…

Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification

Deep (Transfer) Learning for Peptide Retention Time Prediction

Deep Learning for Mass Spectra Quality Assessment

https://bcdd.shinyapps.io/CCWeights/

Perform titration curves of any acid-base pair.

A Python package to plot fractional composition diagrams and pH-log c diagrams

A capillary electrophoresis data extraction utility for Karat32 data files

Targeted pipeline to quantify metabolomics datasets produced by QExactive and Triple Quadrupole Mass Specs.

Helper Functions For Dealing With GCMS and LCMS data from IonAnalytics

Data hub and data tool repository related to the NIST PFAS Program.