Spectrus: Organizing multi‑technique data (LC/MS, NMR, UV) in one Spectrus project

Description
A typical workflow involves combining multiple analytical techniques (LC/MS, NMR, UV/Vis, etc.) for a single sample or set of samples. Spectrus allows organizing these data together in one project so that structures, assignments, and chromatographic/spectral data are linked.

Solution

1. Create or open a Spectrus project for the sample or study.
2. Import data from each technique:
   • LC/MS: import chromatograms and mass spectra from supported vendor formats.
   • NMR: import 1D and 2D NMR datasets.
   • UV/Vis/IR or other techniques: import respective datasets.
3. Assign each dataset to the correct sample/record within the project:
   • Use drag & drop or Assign To Sample functions, as available.
4. Attach or draw the structure for each sample:
   • Open the structure editor and draw or paste the molecule.
   • Link the structure to the project record.
5. Perform assignments:
   • NMR: assign peaks to atoms.
   • LC/MS: assign components/peaks to structures or fragments.
6. Save the project:
   • All related techniques and assignments remain linked.
7. For reporting:
   • Use a unified report template that can show LC/MS, NMR, and other data for each sample in one document.