Click on the next button down, next to Spectrum Size, and set to 2048. Click on the first button under the Apodization heading, and set the F1 window function as follows: COSY: Sine Bell, 0.00 Deg HSQC or TOCSY: Sine Bell, 45.00 Deg HMBC (magnitude mode): Sine Square, 0.00 Deg ROESY or NOESY: Sine Bell, 90.00 Deg Click OK. Click on the next button down, next to Spectrum Size, and set to 1024.
Save these preferences by clicking on the floppy disk icon (upper left), navigating to your NMR folder and giving the file a name (cosy, hsqc, hmbc, etc.) so you can recall it later. Click Save and then click OK on the Processing Template window. It will take a minute as it re-processes the 2D data. For consistency, use red for positive intensities and blue for negative.
Right-click on your 2D spectrum and select Properties (near the bottom). Under the NMR Spectrum and 2D Spectrum select Red-Blue for Palette, 10 for Number of Positive Contours, 10 for Number of Negative Contours, and 1.200 for Scaling. You will probably want to have a 1D spectrum corresponding to the F2 dimension nucleus displayed along the top of the 2D rectangle, and another corresponding to the F1 dimension nucleus displayed along the left side. MestReNova calls these 1D spectra Traces. For a heteronuclear inverse (HSQC or HMBC) spectrum, you will want a 1H spectrum in the F2 dimension and a 13C spectrum for the F1 dimension. For a homonuclear (COSY, ROESY, NOESY, TOCSY) spectrum you will want a 1H spectrum in both dimensions. It is very important to Reference the 1D specta before using them as traces. Reference the 1H spectrum using TMS or the residual solvent (CHCl3, d5-DMSO, etc.) peak, and reference the 13C spectrum using the solvent peak (CDCl3, d6-DMSO, etc.).ĥ. For HSQC, this is phase-sensitive data, meaning that positive crosspeaks (red) are for CH and CH3 groups and negative crosspeaks (blue) are for CH2 groups. You will need to PHASE CORRECT the data to get these right. Be careful to make minimal changes to phase parameters because you can change the meaning (positive or negative) of the data by making big changes in the phase correction parameters. ROESY and NOESY are also phase sensitive (positive diagonal peaks and negative NOE crosspeaks) as is TOCSY (positive diagonal peaks and positive crosspeaks). COSY is phase sensitive but you don’t need to correct the phase – just deal with the crosspeaks as “blobs” – unless you want to analyze the fine structure to measure J values. Phase errors appear as streaks coming out of a crosspeak. #HOW TO FIND COUPLING CONSTANTS MESTRENOVA PC#Įrrors in the horizontal (F2) dimension are streaks to the left and right of the crosspeak: red on the left and blue on the right, or vice-versa.
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