Quick Start Guide

ACD/Spectrus Processor: 1D 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, verifying and

reporting a 1H or 13C NMR spectrum. 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.

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Quick Start Guide

There you can click and drag the folder to the workspace to import all data in the folder. Also, if you have

all your NMR or MS data within a directory, you can “star” that folder and make it a favorite, so you do

not have to scroll through 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 as well.

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Processing 1D 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 button Open > Preprocessing Options...:

By selecting Peak Picking (in 1D NMR Spectrum group of controls) the software will do an auto peak pick,

integration and coupling constant:

You can see here, it has been set up to be Peak Picked automatically:

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But it appears that the integration is incorrect for this spectrum. To adjust this, double click on a Multiplet

label, (ex. ). The J-Coupler dialog box should appear:

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Correct the integral value by entering the appropriate number and also check mark Lock Integrals. This

will adjust all the other integral values.

Note: The J-Coupler can be docked to the software, where it is left open for any further

adjustment.

Processing 1D Data Manually Prior to importing data that you wish to process manually, uncheck ( ) in the Preprocessing

Options dialog box (see above for how to open Preprocessing Options). Then, import your data by

dragging and dropping into the workspace. You will see the mouse pointer change to an arrow with a

triplet underneath – the manual processing tool is automatically enabled when data is imported (whether

or not peak picking is performed in preprocessing).

There are several ways to process:

1. You can click before the peak and drag over the peak:

You’ll see it will automatically do the integration but it will also give a peak level so you do not

have to pick peak impurities. It also will assign a coupling pattern if possible. Once you let go of

the mouse click, a multiplet label has been generated:

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Quick Start Guide

2. You can hover your mouse pointer over the peak:

It will automatically define the coupling pattern and how many protons are present. Once you

click, it will also have a multiplet label:

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Quick Start Guide

Now, if you selected a peak that is overlapping with another there are two ways to handle it.

1. You can undo the selection by clicking the Undo icon ( ) or “Ctrl Z”

2. Hover the mouse over the overlapping peaks:

When you do this, the cursor becomes a scissors icon and the line becomes dotted. Just click and

it will break the overlapping peaks:

Continue processing the rest of the spectrum.

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Referencing the Spectrum

To reference the spectrum, select the Reference: manual icon ( ) which will convert your mouse

pointer to a reference pointer, then select the peak you would like to set as a reference.

When you click the reference peak the following dialog window appears, where you can make the

necessary changes:

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Quick Start Guide

Note: If you need to make any changes to peaks after processing and peak picking, you can hover

over the Multiplet Label, right click, and this context menu will appear:

In this context menu, you can Edit Multiplet, Apply Peak Fitting, Split Multiplet (same

functionality as the “scissors cursor” above), Delete Multiplet, or Convert to Dark Region (which

will omit the selected multiplet from the Table of Peaks and Multiplet Report).

Reporting Coupling Constants

To view a Multiplet Report window in your workspace click the Show Windows arrow ( ) next to the

Maximize/Restore Window button in the top left corner of your workspace, then select Multiplet Report.

The resulting Multiplet Report may look like this:

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Note: You can customize the Multiplet Report Style, for example to report fractional coupling

constants for rotamers or to adhere to a specific journal style, by selecting ( ) in the

Multiplet Report window, then selecting the ( ) report type:

Attaching a Molecule The user can import a structure by copying and pasting from ChemSketch or from a variety of third party

chemical drawing packages, such as ChemDraw or ISIS, into Spectrus Processor. The structure may be

edited directly within Spectrus Processor by clicking on the Chemical Structure window:

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Verification To verify if this is the correct molecule in relation to the spectrum, click on the Assignment: auto icon

( ) in the Interpret area of your workflow toolbar. It will inform you if the structure is consistent

with your spectrum or not:

If it is inconsistent, it will list the reasons:

Minor issues can be accepted and changed, while major ones cannot.

Making a Report

Click on the Report icon ( ) on the workflow toolbar and Spectrus Processor will generate a report

within ChemSketch for the active dataset.

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The report can be edited within ChemSketch by going to Draw mode ( ), clicking the pointer button

( ), and double clicking on the spectrum to bring up the Objects Panel dialog box:

The report can be transferred to Microsoft Word by selecting Edit > Select All and then Edit > Copy and

pasting the object in Microsoft Word.

If you would like to use a template (which first needs to be created by the user), click on the arrow located

right beside the Report icon, then select ( ) and select the template you wish to use:

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Miscellaneous

Spectrum Appearance

To change the appearance of your spectrum click on the down arrow right beside the Show/Hide All

Labels icon:

The Show menu opens. If, for example, you would not like to see the integral lines, click on

to uncheck this option. As a result, integral curves will no longer be displayed on the

spectrum plot. If you would like to get the integral curves back, click on in this menu

once again to check it.

Viewing Spectrum Parameters

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

Maximize/Restore Window button:

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Fourier Transform Adjustments

If the import is incorrectly Fourier Transformed and/or Phased, click ( ) and change the FT options of

interest there (more information can be found in the Interactive FT Quick Start Guide):

Multiplet Options

Also, if the auto peak picking is incorrect, click on the Signal Analysis Options arrow ( ) and make the

required changes:

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

1D 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.