Keeps your Network Business Spinning SPINWORKS ABOUT US SERVICES WHY SPINWORKS Not only can we develop a custom solution that fits your unique business needs, we will do it in a way that accomplishes your goals, fits your timeline and stays within your budget. You can rest easy knowing that you’re working with a partner Συνέχεια ανάγνωσης Αρχική. SpinWorks other function is the simulation and iterative analysis of complex second order spectra including dynamic NMR problems and certain solid-state NMR problems, in a manner similar to our UNIX Xsim program. SpinWorks 2.4 is the forth release of SpinWorks version to contain 2D processing. SpinWorks (SpinWorks.exe). SpinWorks has two functions: The first is to provide easy basic off-line processing of 1D NMR and 2D data on personal computers. SpinWorks other function is the simulation and iterative analysis of complex second order spectra including dynamic NMR problems and certain solid-state NMR problems.

• Spinworks Download
• Spinworks Ri
• Spinworks
• Spinworks Uw

Integrating the spectrum means finding the area underneath the peaks that interest you. This peak area or integral is proportional to the number of hydrogens that create these signals. Therefore, integrals are useful only if we compare them to other integrals. Also, only the relative integral size is meaningful; two integrals with sizes of 1 and 4 tell us the same thing as two integrals with sizes of 0.2 and 0.8.

Reed College NMR Spectrometer disclaimer: NMR spectra for Chem 201 & 202 are gathered in a way that can easily distort the sizes of different peak patterns, making them artificially too large or too small (peak size distortion is an artifact of our 'fast scan' procedure). These distortions do not affect integrals if all of the integrated peaks are distorted in exactly the same way, but this is rarely the case. Expect deviations in your integrals to be as large as 10-15% (routine) and even larger. For example, you might measure integral sizes of 0.9 and 3.3 for two peaks; these measurements are compatible with a molecular formula containing 1H and 3H (0.9:3.3 approximately equals 1:3) or a formula containing 1H and 4H (0.9:3.3 approximately equals 1:4).

SpinWorks integration involves four steps. Phasing should have been completed already (but you can rephase peaks at any time). Baseline correction is not usually necessary, and calibration is completely optional. So, if your baseline looks reasonably flat, and your patterns look reasonably well-phased, perform only step 3.

1. Proper phasing (I will assume this has been done already)
2. Correcting baseline for curvature (optional)
3. Selecting integration regions (peaks of interest)
4. Calibrating value of one integral (optional)

2. Baseline correction (optional)

Most spectra contain curved baselines. This curvature look like a broad, low hill stretching across the entire spectrum, or it might look like a sharp, steep twist at one end of the spectrum. In either case, baseline curvature will not usually affect integral measurements much compared to other distorting factors (see above). However, you may occasionally find a spectrum where some compensation for baseline curvature would be helpful, or you just might want to compensate for baseline curvature because that's the kind of careful person you happen to be.

Baseline correction is a procedure that flattens the baseline. First, you tell the program where the baseline is (you do this by clicking on several baseline points). Then, the program looks at the spectrum's height at these 'baseline' points, draws a smooth curve that passes through these points, and subtracts this curve from your spectrum. The result is a corrected spectrum in which your selected points lie on the baseline (height = 0), and, you hope, curvature in the original spectrum has been reduced.

• Click on the define baseline points button (this opens a baseline points window containing a Return button)

• Move the cursor to spectrum position that ought to be baseline and click (a short red line will your selection)
  • Repeat this step as desired
• After you have made your selections, click Return in the baseline points window
• Operating tips: If possible, select at least 6 baseline points and space the points across the spectrum so as to produce a useful correction curve (remember that the curve will pass through the selected points). Ideally, select at least one point (and perhaps more) in each 'empty' region of your spectrum, and select at least two points in any region that shows a rapidly rising or falling baseline. On the other hand, do not select points close to any NMR signals because the baseline correction will erase some or all of the signal.

• Click Processing: Automatic Baseline (least squares)

3. Selecting integration regions

• Click on the integrate button

At this point, the integration dialog window opens.

Wait! Are you sure you know what you want to do? This section assumes that you want to integrate separate regions of your spectrum and compare these integrals. This is a useful, but potentially tedious, approach. However, a simpler approach is to integrate the entire spectrum and use a ruler to measure compare integrals for different regions. If you are willing to produce a single integral curve for the entire spectrum, do the following (otherwise skip ahead):

• Click on the left side of the signals to be integrated (this leaves a red tracking cursor line)
• Click on the right side of the signals to be integrated (a blue integral curve and a numerical value will appear showing the integration region)
• Troubleshooting #1: If you defined your integration region incorrectly (maybe you missed some signals?), click on the integral curve so that a tracking cursor line crosses the integral curve. Click Delete: Current in the integration dialog window. Then repeat the previous instructions to redefine the integral curve
• Troubleshooting #2: Check to make sure that all of the integral curve is visible. It is ok if the curve starts off below the spectrum on the left side, but it should not get chopped off (i.e. look like a perfectly horizontal line) on the right side. If the curve is too large (or too small), adjust its height using the *2 and /2 buttons in the integration dialog window.
• Click Close in the integration dialog window (the integral curves will vanish, but they will reappear in all printouts!). You are finished integrating; return to Table of Contents.

The next step is to define regions for integration. An integration region should consist of: 1) baseline on the left, 2) signals produced by a single type of H in the middle, and 3) baseline on the right. An ideal integration region is shown below. The region extends from the left edge of the blue integral curve to the right edge. If you view integration as a left-to-right procedure, then you can see that the integral curve starts low on the left, remains flat until it approaches an NMR peak, rises as it passes each peak (the degree of curve rise reflects the area under the peak), flattens between peaks, and finishes as a flat line again on the right.

To define an integration region:

• Click on one edge of the region to be integrated (this leaves a red tracking cursor line)
• Click on the other edge of the region to be integrated (a blue integral curve and a numerical value will appear showing the integration region and its area relative to other integrals)
  • Repeat as needed by moving through the spectrum and selecting integration regions
• Operating tip: It can be hard to get integration regions defined properly if you are waving a small cursor arrow over a full spectrum. Adjust the horizontal and vertical scales so that individual peak patterns can be seen in detail, and turn on the tracking cursor (press 't' on the keyboard).
• Operating tip: Do not define overlapping regions.
• Troubleshooting: If you define any integration region incorrectly, click on the integral curve so that a tracking cursor line crosses the integral curve. Click Delete: Current in the integration dialog window.
• After defining all of your integration regions and calibrating one integral curve (see below), click Close in the integration dialog window (the integral curves will vanish, but they will reappear in all printouts!)

• NO REGIONS DEFINED warning: If you clickClose when no integrals are defined, you may cause SpinWorks, and even your computer, to hang, resulting in loss of data. You can avoid this problem by defining at least one region before clicking Close.

4. Calibrate one integral curve (optional)

• Click on the integral curve of interest (this leaves a red tracking cursor line on the curve)
• Set the integral curve's numerical value (usually the #H that you think make these signals) by typing this value in the integration dialog window next to Calibrate
• Click Calibrate in the integration dialog window
• If you have already defined all of the your integration regions, click Close in the integration dialog window (the integral curves will vanish, but they will reappear in all printouts!)

Table of Contents | 201_202 Home

created 2/2006 by Alan Shusterman

Spinworks Download

A 'full' spectrum is one that covers chemical shifts from -0.5 to about +10 ppm. Nearly all protons produce signals in this range, so the presence (and absence) of signals in this range is very meaningful.

Chemistry computer lab printing tips: I have printed from SpinWorks using my office computer and my office printer, but I have not had the same luck in the Chemistry computer lab. At this point in time (Oct 2005), it is necessary for computer lab users to print their SpinWorks spectrum indirectly. This can be done in multiple ways: by 'printing' a PDF file and then making a hard copy of the PDF file, or by transferring the data to MS Word and making a hard copy of the Word document. All three printing options, direct printing (not possible in the computer lab), printing via PDF, and printing via Word, are described below. Use whatever works at your location.

Option #1: direct printing from SpinWorks (from sites outside the Chemistry computer lab):

• Adjust the horizontal scale so that a full spectrum is visible
• Adjust the vertical scale so that the top of the tallest important peak is visible
• If you want to enter a caption or title,
  • click Edit: Plot Title
  • type your text in the box
  • click OK
• Click File: Print Preview
  • Troubleshooting: Does the horizontal scale cover the full spectrum? Is the top of the tallest peak visible? Is your spectrum overloaded with peak pick and/or integral data? If any problems are seen, click Close and make necessary corrections.
• Click Print
  • click OK

Tutorial note: This ends the step-by-step guide through the tutorial. At this point, you can choose between the following: save your data and quit SpinWorks, or add more data to your spectrum (peak picks, integrals, inset boxes) and print expanded spectra. To get instructions for the latter, select a section from the Table of Contents.

Option #2: printing via CutePDF Writer + Foxit Reader (in the Chemistry computer lab):

To print on the lab printer, you must first create a PDF file by 'printing' your spectrum with CutePDF Writer. Then you need to log in to the lab printer (Clab), open the PDF file in Foxit Reader, and print the PDF file from Foxit Reader. You are billed for your printing on Clab, so make sure you log out of the computer after you are done using SpinWorks (otherwise the next user will be able to charge their printing to you).

• Adjust the horizontal scale so that a full spectrum is visible
• Adjust the vertical scale so that the top of the tallest important peak is visible
• If you want to enter a caption or title,
  • click Edit: Plot Title
  • type your text in the box
  • click OK
• Click File: Print Preview
  • Troubleshooting: Does the horizontal scale cover the full spectrum? Is the top of the tallest peak visible? Is your spectrum overloaded with peak pick and/or integral data? If any problems are seen, click Close and make necessary corrections.
• Click Print
  • change the printer in the Name: box to CutePDF Writer
  • click OK
  • select the My Documents folder, give your PDF file a meaningful name, and click Save
• To print this file in the Chemistry computer lab, log in to the Clab printer:
  • Double-click on the desktop icon Print Server
  • Enter your login and password
• Find your PDF file in the My Documents folder
  • double-click on your file (this opens the file in Foxit Reader)
  • click File: Print
  • select class_lab_printClab from the Printer Name menu
  • click OK
• Close Foxit Readerand return to SpinWorks for more processing

It might be a good idea to save your PDF file (you can email it to yourself) so that you can print and/or adjust it later as needed.

Tutorial note: This ends the step-by-step guide through the tutorial. At this point, you can choose between the following: save your data and quit SpinWorks, or add more data to your spectrum (peak picks, integrals, inset boxes) and print expanded spectra. To get instructions for the latter, select a section from the Table of Contents.

Option #3:printing via MS Word (in the Chemistry computer lab)

To print on the lab computer, you must log in to the printer (Clab), start MS Word and setup the page, copy data from SpinWorks to MS Word, and then print the MS Word document. You are billed for your printing on Clab, so make sure you log out of the computer after you are done using SpinWorks (otherwise the next user will be able to charge their printing to you).

• Make the desktop visible
• Double-click on the desktop icon Print Server
• Enter your login and password
• Start MS Word
• Click File: Page Setup
  • Set for landscape mode
  • Set all margins to 0.1 inches.
  • MS Word will tell you that these margins are too small and will offer to 'fix' them for you. Click on Fix
• Return to SpinWorks
• Adjust the horizontal scale so that a full spectrum is visible
• Adjust the vertical scale so that the top of the tallest important peak is visible
• If you want to enter a caption or title,
  • click Edit: Plot Title
  • type your text in the box
  • click OK
• Click Edit: Copy Metafile to Clipboard
• Return to MS Word
• Click Edit: Paste
  • Troubleshooting #1: Does the horizontal scale cover the full spectrum? Is the top of the tallest peak visible? Is your spectrum overloaded with peak pick and/or integral data? To fix these problems, delete the image in MS Word, return to SpinWorks and make necessary corrections, then repeat the Copy-and-Paste steps.
  • Troubleshooting #2: Does the spectrum use the entire page in MS Word or is it too small/large? If necessary, adjust the physical size of the picture in MS Word by doing the following:
    • Click on image in MS Word
    • Click Format: Picture
    • Select Size tab
    • If necessary, click Lock aspect ratio
    • Use the up/down arrows to make the image Width between 10.4 and 10.5 inches
    • Click OK
• Click File: Print
• Return to SpinWorks for more processing

It might be a good idea to save your Word file so that you can print and/or adjust it later as needed.

Tutorial note: This ends the step-by-step guide through the tutorial. At this point, you can choose between the following: save your data and quit SpinWorks (don't forget to log out of the computer so that you are not billed for more printing), or add more data to your spectrum (peak picks, integrals, inset boxes) and print expanded spectra. To get instructions for the latter, select a section from the Table of Contents.

Spinworks Ri

Table of Contents | 201_202 Home

Spinworks

created 10/2005 by Alan Shusterman

Spinworks Uw