DiffAtOnce aims to support the full journey from the acquisition of diffusion NMR experiments to the extraction of molecular weight distributions and the generation of ready-to-use results for reporting and publication.
Appropriate diffusion sequences (e.g. PGSE, DOSY) are designed and acquired for the system of interest (polymers in solution, complex mixtures, etc.). Gradient amplitudes, timings and temperature are chosen to ensure informative attenuations compatible with the diffusion models.
DiffAtOnce imports NMR data, extracts relevant attenuations and builds the matrices required for inverse Laplace transform and related inversion algorithms. At this stage, basic filters and quality checks can be applied.
Specialized ILT algorithms (and, when appropriate, AI models) are used to obtain distributions of diffusion coefficients or other related quantities. These distributions are interpreted in terms of structures, hydrodynamic sizes or populations of species.
By applying universal calibration curves and scaling laws developed in FUNPOLYMER, diffusion results are transformed into molecular weight distributions, enabling direct comparison with other techniques and industrial standards.
The software facilitates visualization of diffusion and molecular weight profiles, as well as the export of tables and figures to interoperable formats for reports, electronic lab notebooks or scientific publications.
Results can be integrated with other pipelines (e.g. statistical analysis, quality models, process control systems), facilitating the transfer of the methodology to industrial or applied research contexts.
