Metastables is a program that accepts a mean mass value of a metastable ion (M*) and an exact value or estimate of the molecular ion (M+) and returns one or more possible combinations of ion-pairs that satify the equation:
M* = (M2*M2)/M1,
where M1 and M2 are whole numbers with an error-tolerance of (+/-) 0.1 dalton.
Metastable ions are generated by fragmentation after acceleration, but before entering the magnetic sector. The position of their diffuse peaks in the mass spectrum is given by the expression above. You have the possibility to exportthe list to a TAB-delimited file for import in Excel for further processing.
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When the ion is created, the internal charge that will normally increase as the ion moves through the instrument will remain constant and each ion will carry the same internal charge.
IonFusion version: v1.2
Copyright (C) 2009 – present Metastables Software
How to use the program:
To use this program, you must have Metastables version 1.2 or higher.
1) To run the program, you must have the Metastables version 1.2 or higher.
2) In a text file, you can enter the following information for each metastable ion (refer to the table below).
*All of the letters below a ‘@’ are case-insensitive.
Note: If the -tune option is used, then the program will perform an auto-calibration on the ion-pair. If the ion-pair is found to be unsatisfactory, the process will be repeated for the next pair. If the ion-pair is still not satisfactory, the program will return a message to notify the user.
The metastable ions must be entered with the following order:
* Ion 1 (used to run the program and determine the ion-pair(s) that satisfy the equation)
* Exact molecular ion (M+)
* Ion 2 (used to analyze the ion-pair(s) that satisfy the equation)
If you wish to know the metastable ion that most resembles the molecular ion of formula C5H11NO3+, your program will take the following form.
You can then enter the exact value of the molecular ion (M+) in the text file:
And run the program.
The ion-pair: COH2+@ CO, is found to satisfy the equation (M
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Click to access the macro.
Define the range to define the mass spectrum
Click the range and enter the numbers as you wish.
Step 1 (Barcode scanning):
Use the function ReadListIn to read in the mass spectrum
Step 2 (Creation of Metastable Product Key pairs):
Use the function CreateList to create the metastable pairs.
If you use a difference function such as “Abs”, the resulting list will contain both the metastable and the molecular ions, and you can use the function Filter to remove the molecular ions.
Note: If your masses are not equal, the algorithm will not be able to find a pair.
M1 = 60,
M2 = 61,
M3 = 106.
Your result would be:
1 : M1:60 + M2:61 + M3:106 = M1:60 + M2:61
If you want to use this list in the CDL-configuration, you need to add a new line for each metastable ion:
1 : M1:60 + M2:61 + M3:106 + M4:107 = M1:60 + M2:61
Step 3 (Export as a CSV-file):
Click the function WriteCSV, enter the appropriate numbers as you wish and click OK.
Your range will be written in the excel file as a list of metastable ions.
Technical details about how the metastable pairs are created can be found on the User’s Guide.
Sep 21, 2012
I was wondering how a metastable pair would be defined.
I used the mass spectra from a previous experiment with the following molecular ion – 114 daltons (M) and the following metastable ion – 69 daltons (M’).
If I was to define a metastable pair, I would assume the following to be true:
The molecules in the metastable pair need to be different from the molecules in the molecular ion, but they should also be of the same mass, so the pair could be defined as (M, M’).
Am I correct in assuming that a metastable ion pair could be defined by (M, M’) with both M and M’ being the same mass?
Sep 21, 2012
What’s New In?
The peak is given by a function of the mass defect between two metastable ions (M*) and a ion of the same sign (M2). The detection limits of each peak are listed in parentheses.
You can choose the elements and the two ions to be compared (M* and M2*), but also the element to take as the reference (M* is usually defined as the element having the lowest ionisation energy, while M2* is usually defined as the element having the highest ionisation energy). If there is only one metastable ion available (in the case of the maximum intensity peak) the program returns the error message “Only one metastable ion was detected. Default values will be used”.
The program returns a list of the possible combinations and a peak-to-peak resolution.
You can open the output file with Excel to check the validity of the result.
The following command returns all possible metastable ion combinations for a given mass defect (e.g. a metastable ion having a mass defect of +0.2Da to a metastable ion having a mass defect of +0.3Da):
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