We are gradually moving the documentation to Notion.
Underlined character is a shortcut with Alt. Like 'Alt + A', 'Alt + B', etc.
Arrow keys is useful in peak fit tab. Up and down keys could change y axis, and left and right keys could change x axis.
Docker could be dragged out or be stacked.
There are only one formula calculator now. I will explain in detail below how it works and how to use it.
Orbitool use mass list to fit peak or calculate timeseries.
-
Chemical group
You can plus or minus a chemical group to a whole list
Import/Export
| mz | formulas |
|---|---|
| mz1 | formula1 |
| mz2 | formula2 |
| ... | ... |
If a mass list item has a formula, its mz doesn't matter.
Double click at peaks could refit this peak. Input a mass could jump to the nearest peak.
you can export workspace and config used in this tool.
Almost all data. File format is HDF5 file. When processing large files, please save it to disk first or will consume
It could be exported as *.Orbitool file, when you import it, all the widgets related will be set.
Option includes
- all states of the check box, spin box, text box and radio box.
- formula settings, like elements' minimum and maximum and charge, ppm.
- the ions used in calibration stage
- mass list
It could be exported as *.Orbitool Workspace file. Means you can only import config from another workspace file.
use modified binPMF:
-
make a set, called
noise set, contains all peaks in [x.5~x.8] -
delete peaks bigger than
$mean+N_sigma*std$ of thenoise set -
use
$quantile value+N_sigma*std$ ofnoise setas LOD lineps: I tested out that when quantile = 0.7, quantile value is close to mean
-
delete peaks below LOD in original spectrum to get denoised spectrum
There are some points with larger noise, like NO3- and HN2O6-, etc. They should be calculated independently.
...
When averaging spectra between files, make sure calibration first.
- A peak could be assigned with a Tag
- Available tags are
- Noise: this peak is a noise peak
- Done: this peak is handled
- Fail: this peak is failed to fit, Orbitool will automatically add this tag to peak when fail to fit peak.
you can choose what rainbow stand for, DBE or certain element's num. And you can choose whether use size( aka area) stand for log intensity or intensity.
...
The program is developed and maintained by students of Shanghai Jiao Tong University. Runlong acts as a chemical advisor during program development.
- Developer: Yihao Li[email protected]
- Chemical advisor: Runlong Cai<>
- State Environmental Protection Key Laboratory of Formation and Prevention of Urban Air Pollution Complex, Shanghai Academy of Environmental Sciences, Shanghai, 200233, China
- Univ. Lyon, Université Claude Bernard Lyon 1, CNRS, IRCELYON, F-69626, Villeurbanne, France.
- Institute for Atmospheric and Earth System Research / Physics, Faculty of Science, University of Helsinki, Helsinki, 00140, Finland.
If you meet any bugs, please let me know. You can send me the 'log.txt' file which is under the same directory with 'Orbitool.exe'.
mail to: "Matthieu Riva"<[email protected]>; "Cheng Huang"<[email protected]>