Quick Start Guide

ACD/Spectrus Processor: LC/UV/MS Joe DiMartino, Arvin Moser 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 LC/UV/MS dataset. 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 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 navigate to the folder of interest:

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

directory, let’s say an I-drive, 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. Click once on the folder:

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Quick Start Guide

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 it to

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

also work for NMR, HPLC, UV/IR, DSC and TGA datasets.

Accessing the LC/UV/MS Legend The LC/UV/MS Legend can be enabled by clicking the Show Windows arrow next to the

Maximize/Restore Window icon ( ). The legend applies to GC/MS data too.

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Quick Start Guide

Processing LC/UV/MS data (Automatically) If you would like to do auto processing for your MS data, make sure it is turned on by clicking on the arrow

near the Open button, then selecting Preprocessing Options…:

Select Peak Picking for LC/UV/MS Chromatograms, since the software will then automatically select and

integrate your peaks:

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Quick Start Guide

You can see that for the current dataset, the peaks have been peak picked and integrated:

When viewing LC/UV/MS data, you can scroll through the LC portion from the upper right hand side of

the Chrom window ( ) and the corresponding mass spectra will be viewed in the MS window.

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Quick Start Guide

Note: If you would like to change any of the auto peak picking settings, select the Signal Analysis

arrow ( ) beside the Signal Analysis: Auto button. A dialog box will appear:

When you have completed making changes, click ( ) then close the window.

Manual Peak Picking If you would like to manually process your LC/UV/MS data, make sure peak picking is turned off within

the Preprocessing Options dialog box. When you are about to start processing, click on the Peak by Peak

icon ( ) and left click under the peak.

:

It will automatically integrate, with the area percent and retention time appearing on the top of the peak.

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Quick Start Guide

Assigning a Molecule Within the software, you have the ability to attach a molecule and by doing so, extract a chromatogram.

Attach a molecule by copying and pasting from ChemSketch or from a variety of third party chemical

drawing packages, such as ChemDraw or ISIS, into Spectrus Processor.

Within the Table of Components (appearing for the chromatogram), it may give a MS Match factor, where

the software is calculating the isotope pattern and comparing it with the experimental values. You can

click on the table entry, hold down the mouse button and drag to show a red line connected to the entry

in the table and the mouse pointer. The software will notify you which peak it believes corresponds with

the structure by providing a color on the chromatogram:

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Quick Start Guide

To assign a structure to a peak, drag the pointer to the indicated peak and let go of the left mouse button.

This feature is particularly useful when assigning multiple components.

Note: If you do not have a structure, you can produce an extracted ion chromatogram by typing

in the mass of interest as a new entry in the Table of Components or by selecting a spectrum (for

example the TIC) then clicking the Extract button ( ) within the Analysis group in the workflow

toolbar.

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Quick Start Guide

Averaging MS Spectra

Scans from a GC/MS or LC/MS can be combined into a single spectrum. Click the Average button ( ) on

the workflow toolbar. Drag across the TIC to view the combined spectrum in the Component panel. The

Combine field lists the scan range for the component spectrum.

Extracting TIC and MS data The TIC and MS can extracted from the Legend. A new tab will appear to continue further processing.

Deconvolution With the extracted chromatogram selected, go to the menu Analysis > Deconvolution > Deconvolute.

Drag a box over the picked peaks for peak fitting.

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The results are stored in the Table of Peaks. To view the Table of Peaks, click the Show Tables arrow then

select Peaks:

Note: Deconvolution will change the previous integral information stored in the Table of Peaks.

Making a Report

Click on the arrow right beside the Report button on the workflow toolbar ( ) to view and select

options for generating a report of what appears on the screen within ChemSketch. Clicking the report

button will generate a Standard report by default, which consists of a summary of the data, including

tables, chromatographic information and mass/UV spectra for each component peak.

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Miscellaneous If you would prefer to change the appearance of your data, for example, you do not want to see the peak

area on the top of the peak, click on the Show Labels arrow beside the Show/Hide All Labels button and

select/deselect the features according to your preferences:

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

Maximize/Restore Window button and select Spectrum Parameters:

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

LC/UV/MS 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.