DataChem
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Expertise & applications

Start with the experimental question

The method depends on your measurements and the evidence required. An initial discussion helps define a realistic scope.

What DataChem can help you analyse

Chemometrics & spectroscopy

Explore variation in your spectra, separate overlapping contributions and resolve energy-dependent distributions.

PCA · MCR-ALS · 2D-IRIS · FTIR · Raman

Adsorption & kinetics

Fit experimental curves and estimate parameters with explicit model assumptions.

Breakthrough curves · Mass transfer

Scientific tools & automation

Develop or adapt Python tools to your data to run processing steps, visualise results and reproduce analyses.

Python · Multivariate analysis · Reports

Explore case studies

Catalysis & reaction data analysis

From GC data to catalytic performance

DataChem develops and adapts scientific Python workflows to process experimental GC data and calculate catalytic performance indicators. Processing, visualisation and reporting are tailored to your experimental conditions, with explicit assumptions and traceable calculations.

  1. GC data
  2. Processing
  3. Conversion & selectivity
  4. Catalytic performance
  5. Report

Process

GC data processing

Configurable quality checks

Analyse

Conversion · Selectivity · Yield

Performance over time · Experimental-condition comparison

Deliver

Figures · Tables · Excel reports

Traceable calculations

Discuss your GC data

IRIS / 2D-IRIS

Explore parameter distributions from spectroscopic, adsorption or diffusion measurements. Interpretation depends on the inversion model and data quality.

Spectra and IRIS distributions of a zeolite mixture
Published example: IR spectroscopy and distribution analysis in a zeolite mixture.
Ba-GIS: 2D-IRIS distribution of adsorbed CO₂ versus wavenumber and ΔadsG°/RT
DataChem result: Ba-GIS 2D-IRIS distribution, recomputed and validated on the L-curve and a reconstruction check.

Explore the 2D-IRIS methodology →

Study of the diffusion properties of zeolite mixtures by combined gravimetric analysis, IR spectroscopy and inversion methods (IRIS), PCCP, 2023.

Collaborative research: Ba-exchanged gismondine for CO₂ direct air capture (DAC), J. Mater. Chem. A, 2026. Data analysis: Abdelhafid Ait Blal. These figures do not represent a DataChem client assignment.