VirMolAnalyte Dynamic Web Tool

Input

Experimental 13C/DEPT peaks

Peak list

One peak per line: ppm, q/t/d/s. Labels CH3/CH2/CH/C are also accepted.

Database Evaluator Top-N

CNF CTNF MW

CNF bias CTNF bias MW list

Ready.

Attribution

Masking sampling

Iterations Random seed Mask mode Mask fraction Connected k Allow C-X-C hetero bridges

Connected mode samples bonded carbon subgraphs. Random fraction mode samples ceil(f × n) carbons per iteration.

Matching constraints

Use DEPT type constraint Greedy unique matching for masking AAS Shuffle before greedy AAS

DEPT constraint matches q/t/d/s types when possible. Greedy matching prevents repeated assignment to the same experimental peak.

Fragment extraction

Score threshold Minimum carbons Bridge low-score carbons Max fragments Greedy shuffle repeats Shuffle seed Greedy unique matching for fragments

Fragments are connected components of carbons above threshold; optional low-score bridges can merge nearby high-score regions.

Rendering

Fixed color scale (+/-T) Color half-range T Show RDKit atom index Show predicted shift labels Show assignment error labels Assignment max error (ppm)

Select a candidate, then run attribution.