2.2. Peak areas
Peak integration can be performed by right click and drag within the XIC window. There are two possible methods for integration, sum and guassian fit. The method used is selected in the settings menu.
SUM is the default method. This method simply calculates the sum of (width*height) of rectangles across the selected range, where width is time[n+1] – time[n] and height is (intensity[n+1] + intensity[n])/2 (from 1 to n-1).
To use the Guassian fit method, you first must install Scipy, which requires numpy+mkl. A handy place to obtain modules like these is Gohlke’s site: http://www.lfd.uci.edu/%7Egohlke/pythonlibs/
Download numpy (+ mkl): numpy 1.13.1+mkl cp27 cp27m win_amd64.whl Install the whl file with pip:
Download scipy: scipy‑1.0.0‑cp27‑cp27m‑win_amd64.whl Install the whl file with pip:
Note, image depicts installing an earlier version of scipy. Adjust the filename accordingly!
Select GUASSIAN under area algorithm:
Now right click and drag across a peak performs a Guassian fit of the data.
A handy way to keep track of areas is with the area bank tool from the tools menu:
When this tool is open, all integration values are appended to the bank (tab delimiter). Use the copy button to copy all the values for pasting into excel.