How to use NUTS (detailed)

Nuts is a full featured data processing program for NMR spectroscopy. Commands may be entered as text from the command line, or using the pulldown windows menu's. Most commands are entered as two letter codes. These codes are given below. Many of the commands are identical to the CHARM commands used on the QE 300+.

The Basics

  1. Start the program by double clicking on the Nuts Icon in Windows.

  2. Open your data file.
    1. [GA]
    2. Select your file from the menu
    3. If the Import dialog box appears select "Yes" for Auto Detect Import.

  3. If importing a TecMag MacNMR file NUTS does not correctly import O1 variable.
    1. Set O1 Offset [O1] to O1 - 1/2 SW. Expected values are given below for standard acquisition settings.
      1. H-1 1485.7 Hz
      2. C-13 6446.5 Hz
      3. DEPT 8446.5 Hz
  4. Baseline correct the FID [BC]

  5. Fourier transform the FID [FT]

  6. Phase correct the spectrum [QP]

  7. Set the chemical shift scale
    1. zoom so largest peak is TMS
    2. Set Zero [SZ]

  8. Integrate the spectrum [AI], ^I to display integration results.

  9. Print the integrated spectrum [PL]

More advanced details

  1. Window Functions (apply to the FID)
    1. Set line broadening [LB]
    2. Exponential Multiplication [EM] (S/N Enhancement)
    3. Gaussain Multiplication [GM] (S/N Enhancement)
    4. Lorentzian/Gaussian Multiplication [LG] (Resolution Enhancement using Line Broadening [LB] and Gaussian Factor [GF])
    5. TRAF [TF] (Resolution Enhancement)
    6. SINE [MS] (2D processing )

  2. Scale Expansion
    1. Fix Vertical Scale [FS]
    2. Clear Fixed Scale [CS]
    3. Adjust offset [DC]
    4. Expand Scale [AC]
    5. manually expand with scroll bar on right

  3. Baseline Correction
    1. 0 and 1st order correction for entire spectrum [BC]
    2. 0 and 1st order correction for expanded region [BF]
    3. Polynomial Fit [FB]
      1. Select and deselect segments with mouse
      2. Calculate fit [C]
      3. Draw fit on baseline [P]
      4. Apply fit and exit <Enter>

  4. Zoom Routine [ZO]
    1. Select region <left click>
    2. expand <right click>
    3. Full spectrum <right click>
    4. Baseline Flatten [B]
    5. Integrate [I]
    6. Set zero frequency [SZ]

  5. Phase Correction
    1. Quick Phase [QP]
    2. Auto Phase [AP]
    3. Phase Same as previous [PS]
    4. Manual Phase [PH]
      1. 0 order correction <left click + drag>
      2. 1st order correction <right click + drag>

  6. Integration
    1. Auto integrate [AI]
    2. Manual integrate [ID]
      1. Baseline correct [B]
        1. zero order <left click + drag>
        2. 1st order <right click + drag>
      2. Scale Integral <right scroll bar>
      3. Add subintegrals
        1. Start <double left click>
        2. End <left click>
      4. set subintegral value position cursor and [V]
      5. delete selected subintegral [D]
      6. clear all subintegrals [C]
      7. Transfer subintegrals to clipboard [T]
      8. Toggle between subintegrals and full integral [F]
      9. ^I to display integration results.

  7. Peak Pick [PP]
    1. Set minimum height [select by dragging cursor + [M]]
    2. Display peak table [^B]
    3. Set parameters [MH]
    4. ^P to display peak pick results

  8. Difference Mode. hold left and click right to set reference

  9. Save data [SA]

2-D Processing

  1. T1 Data Processing
    1. Process FIDs and save as a 2D file with a linked command:
      GA BC EM FT PS SC IN
    2. Open the 2D file
    3. Stacked Plot [SP]
    4. Edit delay time list [D1]
    5. Update File Header [UH]
    6. Calculate T1 and plot
      1. Zoom on peak
      2. Get relaxation data [GR]
      3. Data Reduction [DR]
      4. Exponential fit [O]

  2. DEPT Processing
    1. Aquire data using DEPT Setup. File is a 2D file with three slices
    2. Open the DEPT 45 spectrum [SL 1]
    3. Process as normal and print.
    4. Open the DEPT 90 spectrum [SL 2]
    5. When processing use [PS] to phase same as the first spectrum. Print spectrum.
    6. Open the DEPT 135 spectrum [SL 3], use [DC] to shift the spectrum and show CH2 protons. Print spectrum.

  3. COSY
    1. Aquire Data using COSY Setup
    2. Transfer file
    3. Open file and check size for each dimension.
    4. In Nuts Run Macro cosy_.mac or cosy_zf.mac for added zero filling, edit macro to zero fill for symetric data set.
      1. When Prompted for O1 enter 1420
      2. When prompted for O2 enter 1420
      3. Processed file is saved as sym.2d, rename and move to save
    5. Setting 2-D Display in Nuts
      1. Intensity Plot (fast) IP
      2. Contour Plot (slow) CP
      3. Print PL

  4. NOESY
    1. Aquire Data using Macro 23 or 24.
    2. Transfer file <filename>.dat
    3. In Nuts Run Macro noesy_a.mac
      1. When Prompted for F1, W1, and O1 enter same values as F2, W2, and O2
      2. Processed file is saved as sym.2d, rename and move to save
    4. Setting 2-D Display in Nuts
      1. Intensity Plot (fast) IP
      2. Contour Plot (slow) CP
      3. Print PL

  5. HETCOR
    1. Aquire Data using MacNMR use HETCOR Setup
    2. Set proton window as follows
      1. Set F2 so that left edge of H-1 window is F2 = (ppm * 300.148502) + 300148502
      2. Set SW so that SW = 2*ppm*300.15
      3. Useful settings
        F2 (MHz)SW (Hz)Left (ppm)Right (ppm)
        300.1515036000100
        300.15300050
        300.15060450007 -1
    3. Transfer file <filename>.dat
    4. In Nuts Run Macro hetcor.mac (hetcor_zf.mac for additional zero filling)
    5. Set windows so that
      1. W1 = W1/4
      2. O1 = (F1 (Hz) - 300148502 Hz)/2 OR 1/2 W1
      3. O2 = 6446.5 Hz OR O2-W2/2
    6. Processed file is saved as sym.2d, rename and move to save
  6. Open H-1 spectrum and [XB] to extract bottom overlay for 2d plot
  7. Open C-13 spectrum and [XR] to extract right overlay for 2d plot
  8. Open 2d data file
  9. Setting 2-D Display in Nuts
    1. Set Scale SS
    2. Intensity Plot (fast) IP
    3. Contour Plot (slow) CP
    4. Print PL

Simulation (up to 10 spins)

  1. Start simulation routine [NS]

  2. Add simulation data [A]
    1. number of spins
    2. chemical shifts
    3. coupling constants

  3. Display both real and simulated spectra [B]

  4. Change simulated linewidth [L]

  5. Change instrument parameters from parameters dialog box in base level of program

  6. Calculate and save simulated FID [F]

  7. Simplex optimization of simulation parameters to match real spectrum [O]

This page is maintained by
Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013

Please send any comments, corrections, or suggestions to svanbram@science.widener.edu.

This page has been accessed times since 1/5 /96 .
Last Updated Sunday, August 18, 1996 7:05:07 PM