A short script to use the nontarget pattern.match function to print useful information about clusters.
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# Specifications for the script
**Use the Nontarget**
- Clusters should have large enough number of fragments (3+ maybe)- nontarget has a pattern match function.- Check for chlorinated compounds (has n+2, n+4, ...)
- GPL License (good)- Script to get output for all of the results
- tabbed-deliminated text file
- Which clusters contain chlorinated compounds, how many fragments, what otherisotopes.
## format
- Readable by R.- Manipulatable by Tidyverse- Include it in script?
# Additional Notes
- Independent of the ordering (it might get corrupted)- Just search for chlorinated/brominated compounds.- usually, use_charges will be 1- Headers to use in script.
- Packages to do things in parallel (multiple threads)- be able to configure the number of cores or threads used.- make it a requirement to be tab-deliminated.
- eliminate clusters with only m/z.
# Notes
- cutint represents high enough intensity.- mztol is in terms of ppm.- mzfrac is in terms of absolute.- PPM = true always
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