There are three worksheets in this Excel Workbook.
The Instructions worksheet describe how to carry out some tasks
The Calculator worksheet contain the formulae and other information needed for the formula database file.
The CSV worksheet is used as a staging area for writing out the final CSV formula database file.
To Add a New Compound
Open the Calculator worksheet
Copy any row containing a forrmula and paste the row into where the new formula is to be inserted.
Update the Retention Time, Compound and Description columns
The Retention Time and Description columns are optional.
Specify the number of atoms of each element according to the formula
The Mass and Formula columns will be automatically computed
To Add a New Element
Open the Calculator worksheet
Add a new column for the element
Specify the monoisotopic mass of the element in the third row of that column
The file damethods\AtomicWeights.xml (relative to installation location) contains a list of masses.
Modify the Excel formula in the Mass column by adding the following snippet
+P50*P$3
where P is the column of the new element and 50 is the row number
Replicate this Excel formula for all cells in the Mass column starting from row 3.
Modify the Excel formula in the Formula column by adding the following snippet
&elem(P$1,P50)
Replicate this formula for all cells in the Formula column starting from row 3.
To Save the Data to a CSV File
Select all the cells from columns A to E and from row 3 to the last fomula.
Do a Copy operation (Ctrl-C)
Open the CSV worksheet and select cell A3
Do a Paste Special from the shortcut (right-click) menu
Select the Values choice button and click OK
Do a Save As operation from the File menu
In the Save As dialog, select "CSV (Comma Delimited) (*.csv)" in Save As Type
Select a file name to save and click OK.
Click "Yes" to the prompt asking if you want to save the active worksheet.
Click "Yes" to the prompt asking if you want to continue even if formatting is lost.
Don't forget to save the Excel workbook so that you can regenerate the CSV file at a later time.
Formula Retention Time Mass Compound Description
#VALUE! 278.083746404 Sulfamethazine
#VALUE! 284.013473954 Sulfachloropyridazine
#VALUE! 310.073575649 Sulfadimethoxine
#VALUE! 270.024516966 Sulfamethizole
# Agilent TOF Formula data store
# Version: 1.0
