Quick Start Guide

ACD/Spectrus Processor: 2D NMR Data Joe DiMartino and Laura Zepeda

Advanced Chemistry Development, Inc. Toronto, ON, Canada

www.acdlabs.com

Introduction The following document outlines how to utilize ACD/Spectrus Processor for processing and reporting 2D

NMR data. The user is encouraged to watch the introductory movies that are included in the software

under the Help menu. These movies cover important material that may not be included in this guide.

Importing Raw Data There are several ways to import the data; we would recommend using the Record Tree located in the

left hand side of the workspace. To use it, click on All Files and go to the folder of interest.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 2

Quick Start Guide

There you can click and drag the folder to the workspace. Also if you have all your NMR data within a

directory, you can “star” that folder and make it a favorite, so you do not have to scroll the Record Tree

to find it in the future:

Then click on the star:

It will now appear on the Record Tree as a separate tab:

Note: Once the data has been imported, the Record Tree may disappear. If you would like for it

to appear again, click on the Open folder ( ) icon in the workflow toolbar. These import

techniques also work for LC/MS, HPLC and UV/IR data.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 3

Quick Start Guide

Peak Picking 2D Data Automatically If you would like to do auto processing for your NMR data, make sure it is turned on by clicking on the

arrow beside the Open folder icon, then selecting Preprocessing Options…:

By selecting Peak Picking (in the 2D NMR Spectrum group of controls) the software will do an auto peak

picking and integration as well (if desired).

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 4

Quick Start Guide

You can see that the current dataset has been automatically processed:

Note: If the 2D NMR spectrum looks incorrect, where it needs to be zero filled, click ( ) in the

Process area of your workflow toolbar to access Fourier Transform Options. For more information

on Fourier Transform Options, please read the InteractiveFT Quick Start Guide for 2D NMR.

Note: If it appears to be incorrectly phased, click on the arrow at the end of the main toolbar:

Select Show/Hide Buttons and checkmark the icons for phasing, they will then be placed into the

toolbar:

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 5

Quick Start Guide

If you need to do Baseline Correction, go to Process > Baseline Correction….

Note: If you would like to adjust the 2D peak picking threshold, click on the arrow right beside the

Signal Analysis: auto and Peak by Peak icon ( ) and select Auto Peaks Detection

Options…; then the following dialog box should appear:

Peak Picking 2D Data Manually If you would like to manually process your 2D NMR data, make sure peak picking is turned off within the

Preprocessing Options… dialog box. There are several ways to process. If not active, select the Peak by

Peak icon ( ) you can click on the contour,

Or you can click and drag over the contour:

You’ll see it will automatically do the integration as well when clicking and dragging over a contour.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 6

Quick Start Guide

Attaching 1D NMR Spectra to 2D In order to do this, the 1H or 13C NMR should be imported into Spectrus Processor. Hover the mouse over

the projection and it will change from black to red:

Double click it and the dialog box appears:

Select Spectrum and if you want to increase the scale, increase the value. You can always click OK and

then select the 1D and use the wheel on your mouse to increase the scale as well.

Referencing the 1D to the 2D

If the contour does not align with the 1D NMR spectrum, click the Alignment: manual ( ) button in

the workflow toolbar, then click the peak and drag it to realign.

Note: In the image below, the solid red lines indicate the original contour position and the dotted

lines indicate the new position.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 7

Quick Start Guide

Once you let go of the mouse, it should be aligned:

Attaching a Molecule To attach a molecule, you can copy and paste or drag and drop structures from ChemSketch as well as

other drawing software (i.e. ChemDraw, ISIS, etc.) to the workspace.

Assigning the Atoms When you hover your mouse over an atom, it will show via coloration which contour it believes matches

best with the atom.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 8

Quick Start Guide

To assign a peak, select the assignment icon ( ), then click and drag from the contour to the proton.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 9

Quick Start Guide

Note: For an HSQC, once you click and drag, the assignment is complete, but for an HMBC or COSY

you must next select the proton or carbon it is coupled to.

Once completed, it will show which proton it is coupled to. Now if they have a good match factor within

the database, it will be green; if the match is slightly outside the tolerance, it will be yellow and a match

outside the predictor database tolerance, it will be red.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 10

Quick Start Guide

Making a Report

Click on the Report icon on the lower toolbar ( ) and it will generate a Standard report within

ChemSketch for the current dataset.

If you would like to use a template, click on the up arrow located right beside the Reporting icon and Set

Template to add a user created template for the first time. Thereafter this template can be selected from

the list- for example the template 2dnmr is shown selected below:

Miscellaneous If you would prefer to change the appearance of your spectrum- for example if you do not want to see

the integral line, click on the down arrow beside Show/Hide All Labels icon. Then the following menu

opens, allowing you to turn the particular visual features on or off individually:

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 11

Quick Start Guide

If you would like see the parameters for the data, click the Show Windows arrow near the

Maximize/Restore Window button:

Also, if you would like to see the peak picking and assignment for your 2D data, click on Spectral Data in

the menu which opens by clicking the down arrow Show Tables near from the Show/Hide All Tables icon

( ).

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 12

Quick Start Guide

Conclusion The process described above is a very basic overview of the main workflow in ACD/Spectrus Processor for

2D data. Many more processing options exist that may be valuable in your process. For a more in-depth

view of any of the individual processing features, please consult the quick start screen when you open

Spectrus Processor or go to the Help menu.

Please also visit www.acdlabs.com for more details. If your software is on a computer connected to the internet, our technical support team can be easily contacted by selecting Send Bug Report/Feature Request… under the ACD/Labs menu, filling out the appropriate information and sending via Web or Mail.

ADVANCED CHEMISTRY DEVELOPMENT, INC. (ACD/LABS) 13

Quick Start Guide