Quick Start Guide

ACD/ChemSketch: Reporting LC/UV/MS Techniques Ed Milton, Richard Lee and Laura Zepeda

Advanced Chemistry Development, Inc. Toronto, ON, Canada

www.acdlabs.com

Introduction The following document outlines how to make a template report for LC/UV/MS data within

ACD/ChemSketch.

Creating a Template Within ChemSketch, you can make a template report for your LC/UV/MS datasets:

1. Open ChemSketch and go to ( ) mode

2. Select the Report Template icon ( )

3. At this point, click and drag to make a box within the workspace; when you release the mouse

click, the ACD/ChemSketch Template dialog box will appear:

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Quick Start Guide

Note: You can open the ACD/ChemSketch Template dialog box for any object in your template by

double-clicking on the object.

4. Within the ACD/ChemSketch Template dialog box, select what you would like to appear in the

box you just defined.

Note: Certain objects must be placed inside an “organizer” to allow for reporting in a

standard way.

Figure 1. Template Type drop-down menu.

Figure 2. Objects drop-down menu for LC/UV/MS Template.

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Quick Start Guide

Summary of items in Objects drop-down menu Overview objects; they describe the dataset as a whole.

Summary Chromatogram

Table of Components

Biotransformation Map

Select Summary Chromatogram and then ( ) to choose which traces you would like to display.

Select Table of Components and then ( ) to adjust the appearance of the font and other options

inside the ACD/Table Template dialog box.

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Quick Start Guide

Trace Layout Organizer (TLO) shows the trace (chromatogram) only; all other objects must be placed

inside the TLO to allow reporting of necessary trace objects in a standard way. These objects describe an

individual trace.

Trace Layout Organizer

Trace Chromatogram

Trace Chromatogram Parameters

Trace Table of Peaks

Trace Table of Annotations

Trace table of Mass Chromatograms

Trace User Note

Select Trace Layout Organizer and then ( ) to choose which type of trace you would like to display.

The Component Layout Organizer (CLO) is the container for everything to be displayed (i.e. objects

describing an identified component). CLO defines the type of component, its origin (for peaks) and

duplicates necessary objects depending on the number of components. All other objects must be placed

inside the CLO. This approach allows for reporting of necessary component objects in a standard way.

Component Layout Organizer

Component Chemical Structure

Component UV Spectrum

Component Mass Spectrum

Component Mass Spectrum Parameters

Component Mass RI Table

Component Mass TIC Table

Component MSn Spectra Tree

Component Ion Chromatogram

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Quick Start Guide

You can also select the userdata you would like to display.

User Data

Picture from User Data

Select ( ) to view the objects that can report user data. These objects can be used independently

(Record), inside TLO (Trace), or inside CLO (Structure, Spectra).

Using Trace Layout Organizer 5. Define the first box you drew as a Trace Layout Organizer to follow this example. After releasing

the mouse click, select LC/UV/MS Template Type and Trace Chromatogram from the Objects list,

then click ( ). The definition of the object will appear within the box:

Note: Once you have drawn and defined an object (box) using the Report Template tool, your

mouse pointer should remain in Report Template mode ( ) so you can continue to define

objects. If not, simply select the Report Template icon ( ) again.

6. Draw a smaller box inside the TLO you previously defined and make it a Trace Chromatogram,

then click ( ).

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Figure 3. Example template workflow.

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Quick Start Guide

7. Continue to add boxes inside the TLO until your has your desired format:

Figure 4. Example layout for TLO.

Note: The entire TLO can be copied and pasted to a new sheet to be applied to other traces. Select

Edit > Select All then copy the selection. Create a new page by going to Pages > New then paste

the selection onto the new page. Double click on the TLO to open up the ACD/ChemSketch

Template dialog box, then select ( ) and choose a different trace (e.g. TIC+).

Note: Limit the quantity of “User Data” displayed by double clicking on the User Data Trace box

then selecting ( ) to define the selected fields you want to display.

Note: To ensure a table can be viewed inside the designated space only, double click on any Table

boxes and select ( ), then check the box to “Fit Content to Width of Table Box”.

TAC: trace type for this TLO

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Quick Start Guide

Using Component Layout Organizer

8. On a new page, draw a Component Layout Organizer box and select ( ). Mimic the

following settings in the Component/Peak Layout Organizer dialog box that appears:

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Quick Start Guide

9. Continue to add Component/User objects within the CLO until you have created the following

layout:

Note: Do not place “$PageNum” inside any organizer.

Note: Do not group an organizer with any other object.

10. Once you are satisfied with your template, save it as a ChemSketch file (.sk2).

User Data Structure contains all

structure info from the Table of

components (RT, name, MF, FW, exact

mass, areas)

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Miscellaneous You can add a company logo to the report by copying and pasting into ChemSketch. Any pictures that you

insert must be in *.bmp format or they will not appear in the report.

Note: If you need to have multiple datasets in the report, you need to set the ID number in the report.

If you are creating a template with multiple datasets, hold the shift key and select the tabs to order

which datasets go first, second, third, etc.

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Quick Start Guide

Using a Template

1. Go to Spectrus Processor and select the arrow next to the Report icon ( ) and click on Set

Template… :

2. Click ( ) in the Specify Report Templates dialog box, then navigate to the location in which

you saved your template, select it, and click ( ).

3. The template you selected will now appear in the Report Templates list:

Click on the desired template and then click ( ).

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4. Your template will now appear in the list of templates under Report options. Select By Template

and the template you added in order to create a report from this template. A report will be

automatically generated in ChemSketch when you click the Report icon ( ).

Creating a Standard Report If you have a pre-defined report for an individual dataset, you can use the Standard report to create one.

1. Click on the arrow next to the Report icon, select Standard then go to Options… to make any

changes to the standard report.

You can select the columns for the tables, the options for the chromatogram, and report details:

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Quick Start Guide

Click on ( ) in the LC/UV/MS Report Options window to open the ACD/Table Template dialog

box. From there, you can select which columns you would like in the report:

Tick the boxes for the desired columns and click ( ).

You can then specify the chromatogram parameters by selecting ( ) in the LC/UV/MS Report

Options window:

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Quick Start Guide

You can also pick the labels, colours and decimal places for the peaks:

2. Once the settings have been completed and you have check marked Standard report, click the

Report icon ( ) to create the report in ChemSketch.

Note: In order for each field in your template to be occupied during the creation of a report, the data

you are reporting must contain all of the defined objects. Carefully check the object settings in your

template to ensure you are capturing the necessary elements from your datasets.

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Quick Start Guide

Conclusion The process described above is a very basic overview of how to create multiple reports for Spectrus

Processor. Many more 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

or go to the Help menu > Quick Start Guides.

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.