COLMAR Tocsy query

STEP1, spectrum processing:
Your name and institute*:
TOCSY spectrum file (required):
HSQC spectrum file (optional):
(Notice: spectra files can be nmrpipe (.ft2), sparky (.ucsf), Topspin ASCII format (.txt)) or Mnova (.csv) format. The server use file extension to distinguish file format
User chosen experimental name (optional):

STEP2: Peak picking and peak fitting

Choose peak picking method

Classical Deep Picker model 2 Deep Picker model 1

Minimal peak height cutoff as times of noise-level

Peak fitting is recommended only if compound quantification is planed.

Choose peak line shape in peak fitting

Gaussian Voigt

Minimal peak height cutoff as times of noise-level

STEP3(optional): Spectral referencing
The server can calculates the reference correction by matching the peaks patterns of selected known compounds against experimental peaks automatically. Please first choose solvent type, followed by referencing compounds.

Choose solvent type

water or chloroform.

Minimal number of matched peaks
Total number of selected peaks

Apply the calculated reference correction ¹H: ¹³C:

STEP4 Database query and match:
¹H chemical shift cutoff in ppm:
Matching ratio cutoff
Maximal clique algorithm peak alightment match cutoff in ppm:
Maximal clique algorithm symmetric peak match cutoff in ppm:
Maximal clique algorithm near-diagonal peak exclusion cutoff in ppm:

Matching method:

Direct matching clique matching

Database selection:

aqueous organic database max clique analysis

Start over
Redo referencing, lowest contour adjust and database query

Load previous session:
You previous session id

TOCSY Lowest contour level = 0

---

Control: Brush an area to Zoom in, or remove peaks within this area. Reset all Zoom, Zoom Back, Zoom out 120%
Visualization: Hide/Show contour lines Hide/Show picked peaks Hide/Show all matched compounds' peaks