Thermonicolet Omnic Software User's Guide 6.1 (PDF) - Charles E ...

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When you perform the search, the expert will display the specified number of library spectra that best match the unknown spectrum, plus comments about the search results. For example, the search expert may tell you that the best match is excellent but the second best match is also similar to the unknown. You will be able to display the list of matches to see their match values and index numbers. • If you turn on Configure Search Results, the Search Type drop-down list box and the features in the List Of Matches box become available (explained below). When you perform the search, the regions you specify will be used. Specify the search type, or “algorithm,” for the search by selecting an option from the Search Type drop-down list box. The types described in the following table are available. Search Type Correlation Absolute Difference Squared Difference Absolute Derivative Squared Derivative Description Normally gives the best results and is recommended for most applications. The algorithm removes any effect of offset in the unknown spectrum, thus eliminating the effects of baseline variation. Puts more weight on the small differences between the unknown spectrum and library spectra. This means that impurities will have a larger effect on the search results. Emphasizes the large peaks in the unknown spectrum. Use this algorithm if you are identifying a noisy spectrum. Gives small peaks and peak shifts an increased effect on the search results. The algorithm removes any differences between the unknown and library spectra caused by an offset in the unknown spectrum. This algorithm is useful when you want to emphasize peak positions rather than peak intensities. Use this algorithm if you are identifying a spectrum with a tilted baseline (and you don’t want to correct the baseline before the search). Emphasizes large peaks as well as peak shape. The algorithm removes any differences between the unknown and library spectra caused by an offset in the unknown spectrum. This algorithm works well with spectra of poor quality. List Compounds With Match Values Above determines the minimum match value for searching and displaying results. Only those library spectra whose match value exceeds this number will be included in the list of matches. Maximum Number Of Compounds In List determines the maximum number of library spectra found. Enter a number just large enough to include all the spectra you expect to be similar to the unknown or the number of spectra you would be interested in viewing. Usually the default number of matches are enough to let you identify the unknown, if the library contains a good match. The features in the Spectral Display box let you specify how to display found library spectra. In the Number Of Library Spectra To Display text box type the maximum number of found library spectra you want displayed in panes in the search results. (You will be able to scroll spectra into view.) If you want the match values of the spectra displayed in their panes, turn on Show Match Values. 248 Thermo Nicolet
Specifying spectral regions for a search or QC comparison When you perform a spectral search without using the search expert or perform a QC comparison, OMNIC performs the search or comparison on the entire spectrum or on the spectral region or regions you specify. The search expert always searches the region from 2600 to 450 wavenumbers. The regions for a spectral search or QC comparison are determined by three things: • The regions you have specified for the library using the Search Regions tab in the Library Setup dialog box. • Which regions were not blanked when you created the library. • The region of the spectrum you have displayed or selected in the spectral window. Only those portions of the spectrum which are within the selected region (or displayed region if no region is selected) and within the regions of the library that were not blanked and within any of the regions you specified for the library using the Search Regions tab will be included in the search or comparison. Selecting the libraries to include in a QC comparison The QC Libraries tab lets you specify the spectral libraries to include when you perform a QC comparison to verify the composition of a sample. If you frequently change the libraries you use or use particular libraries together, you can save time by linking them as a group. Once they are linked, you can move them in a single step to the list of libraries and groups to use for the comparison. The current library directories for both search and QC libraries are listed in the Library Directories list box on the Search Libraries tab. (Scroll bars are provided when needed to scroll directories into view.) OMNIC User’s <strong>Guide</strong> 249
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The information in this publication
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Peak area tool.....................
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Checking spectrometer performance a
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Process............................
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Selecting, editing or creating a re
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How to use this manual This manual
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• If you do not have the DS optio
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Note If you have the DS option, you
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Digital signature information in a
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There are several ways to enter the
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Note Some tutorials are available o
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Note If you are using Windows 2000
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Panes A pane is an area of the spec
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Displaying a list of spectrum title
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Displaying a different spectral reg
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Copying information to the Clipboar
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Note You can select all the display
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Next, hold down the Shift key and c
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Region tool Some OMNIC commands can
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You can position the annotation tex
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You can position the annotation by
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2. Click the Annotate button to the
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The corrected area is bordered by t
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2. Edit the label text if desired.
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Overlaying spectra lets you see sig
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When you hide a stacked spectrum, a
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If a pane containing a spectrum is
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46 Thermo Nicolet
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File Type Extension Comments Spectr
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The settings available in the Y Uni
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If Put Opened Spectrum In New Windo
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3. If the Save As dialog box appear
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2. Choose Save Group from the File
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2. Locate and select the desired fi
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Save a configuration This procedure
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A dialog box appears. 2. Type a use
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Note The Enable OMNIC Log-In comman
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Note If a spectrum has been pasted
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Delete files 1. Choose Delete Files
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When you cut a displayed stacked sp
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Pasting duplicate images of spectra
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Note The options you set using Opti
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File Type Initial Spectra Initial E
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Normalize the spectra of standards
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In the upper-left corner of the dia
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Type Annotation Axis Labels Axis Nu
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Specifying how to print axes The op
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Text Type Annotation Axis Labels Ax
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Note If you have turned off Prompt
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Setting Smart Purge The Smart Purge
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Specifying how to list peaks found
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4. Collect a sample spectrum with n
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To specify or do this... The X-axis
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Turn on Display All Annotation if y
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Item Company Name Spectrum Title Da
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Preventing the overwriting of files
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State Enabled Disabled Hidden Descr
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6. If you disabled or hid the Save
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5. Specify the size of the toolbar
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Note You can create an image for a
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The experiment you select also sets
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Note The experiment you select also
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Note If you are studying samples th
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When deciding whether to use this f
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Titling the experiment Bench featur
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The peak-to-peak intensity is the s
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• It helps prevent infrared energ
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Specifying the beamsplitter type If
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The parameter checks appear when yo
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The individual checks are described
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Fringes result when back reflection
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A beamsplitter, detector, source or
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Type the desired minimum peak-to-pe
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Setting Boxcar N-B* Weak N-B* Mediu
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As an example, for a standard DTGS
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If you have installed a Smart Acces
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• Install a 32-bit version of OMN
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• To save the settings in the cur
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The positive settings move your vie
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What happens during collection? The
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3. Choose Collect Sample from the C
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Note To store the spectrum on the h
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Viewing the age of the background D
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If Preview Data Collection is turne
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If at any time the system condition
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Undo a display limit change Choose
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To specify this or do this... The n
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To remove the grid from a spectral
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Note You can display annotations ve
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This format is suitable for high re
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Specifying the sampling information
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Stacked spectra Stacking spectra is
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Full Scale brings the highest data
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Match the Y-axis scale of a spectru
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Display spectra vertically offset 1
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Display spectra full scale automati
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Displaying and using a toolbar Use
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Converting spectra to absorbance Us
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The units are described in the next
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The photoacoustic value (PAS) at a
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Micrometers Select Micrometers to c
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4. Choose OK. • If you selected K
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• To change the final format. You
Page 208 and 209: What is a baseline? A baseline cons
Page 210 and 211: Important Be careful not to introdu
Page 212 and 213: The X and Y values of the point app
Page 214 and 215: 8. When you are finished correcting
Page 216 and 217: Before searching an ATR spectrum ag
Page 218 and 219: • A spectrum includes the region
Page 220 and 221: Replacing a spectral region with a
Page 222 and 223: Subtracting spectra Use Subtract in
Page 224 and 225: 2. Choose Subtract from the Process
Page 226 and 227: Subtracting a component or contamin
Page 228 and 229: Note If negative peaks appear in th
Page 230 and 231: 3. Select the desired number of smo
Page 232 and 233: Converting spectra to their first o
Page 234 and 235: Multiplying a spectrum by a number
Page 236 and 237: Symbol Meaning Examples / Divide. A
Page 238 and 239: • To change the factor using the
Page 240 and 241: Here is the normalized spectrum: In
Page 242 and 243: Normalize the scale of spectra 1. S
Page 244 and 245: Example libraries The following sec
Page 246 and 247: Click the Print button in the Find
Page 248 and 249: 6. To display or remove the Y-axis
Page 250 and 251: 3. Choose Average from the Process
Page 252 and 253: Range of Y values versus X value Pe
Page 254 and 255: 4. If you are not using the search
Page 256 and 257: Using extended search The Extended
Page 260 and 261: All the QC libraries and library gr
Page 262 and 263: Set up a spectral search (The proce
Page 264 and 265: 7. Specify the number of found libr
Page 266 and 267: 5. Specify the spectral regions to
Page 268 and 269: Search a spectral library 1. Use Li
Page 270 and 271: If you did not use the search exper
Page 272 and 273: To print the search expert’s comm
Page 274 and 275: Color-coded titles of the spectrum
Page 276 and 277: To print the spectrum and functiona
Page 278 and 279: You can choose Overlay Spectra from
Page 280 and 281: Working with libraries Click the Li
Page 282 and 283: Once a library is created, you can
Page 284 and 285: 3. Click the name of the user libra
Page 286 and 287: A copy of the spectrum is placed in
Page 288 and 289: • If you are adding more than one
Page 290 and 291: 3. Click the name of the library. T
Page 292 and 293: 9. Choose Search. The search result
Page 294 and 295: The kinds of information displayed
Page 296 and 297: 2. Click the Create/Edit Structures
Page 298 and 299: If you want to print the informatio
Page 300 and 301: When you are ready to start printin
Page 302 and 303: You can only add the spectrum to a
Page 304 and 305: 3. If you want to reset the data co
Page 306 and 307: Follow these general steps to creat
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Type Spectrum Comments Spectrum Cus
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3. Specify the item type by selecti
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5. Choose Preview/Print Report from
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4. If the item type is Spectral Win
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The page number of the currently di
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7. Close the Report Template window
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Adding a report to a notebook Use A
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To view a report notebook, use View
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Searching for text Click the Search
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Express dates on this tab in the fo
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5. To search for reports that conta
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Note When windows are tiled, they m
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atmospheric effects suppressing, 94
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status of, 148 time for, 115, 116,
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detector interface kit, 123 detecto
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finding peaks, 235 fingerprint regi
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special criteria for, 246 spectral
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OMNIC Atlµs default directory, 76
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Process options, 90 Protégé spect
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experiment, 114, 146 default direct
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detector, 127 filter for, 139 for c
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displaying, 14, 20, 39, 95 color fo
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text adding to report template, 297
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x X-axis, 14, 17 display limits, 17
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Thermonicolet Omnic Software User's Guide 6.1 (PDF) - Charles E ...

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