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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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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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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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.