Mass Spectrometry Data center
Written by Meng Zhai Chemical and Biomolecular Measurement Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland
For inquiries regarding this program please contact Dr. David Sparkman at firstname.lastname@example.org.
Download the program here (1/8/2010).
The following is a tutorial on how to digitize a mass spectrometry spectrum using the Spectrum Digitizer program. There are step-by-step instructions on how to go from an image to a .msp file containing the desired information.
You can enter in information about the molecule/spectrum in textboxes at the top.
Note: Shortcut keys can only be used if a textbox is not selected. To deselect, click anywhere on the image or the black space.
1. Invalid calibration input You did not enter an integer for one of the calibration inputs (Image/Real X, Y0, Y1). No decimals, letters, other characters, etc. are allowed.
2. Boundaries out of bounds One of the boundary lines is out of bounds. One of the following is happening:
3. At least two X values required You can enter in as many X calibration values as you want, but you need to enter in at least two uniqe ones.
4. Calibration points repeated You cannot have any repeated calibration points. You must enter in at least two unique calibration values for X.
5. Please remove duplicate The final list of x, y values that is save is not allowed to have pairs that share the same X value. Delete or change the duplicate pairs at the X value shown.