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ynowatzk committed Nov 2, 2022
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# Mistle Example Usage

A toy example is provided to test the program. A library of simulated mass spectra (predicted by Prosit) of 1000 yeast peptides is used for reference. 3 experimental spectra matching the species are retrieved from 9MM FASP dataset (Study )
A toy example is provided to test the program. A library of 1000 simulated mass spectra (predicted by Prosit (Gessulat et al., 2019)) of yeast peptides (*Saccharomyces cerevisiae*) is used for reference. 3 experimental spectra matching the species are selected from the 9MM FASP dataset (Tanca et al., 2013).

## Commands
## Running the test

Open terminal or change into this example directory. To construct the fragment index from the example spectral library, run
Open terminal or change into this directory (path/to/mistle/example). To construct the fragment index from the example spectral library, run

mistle-build -i yeast_1000.msp -o index/ -n 4 -t 1

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mistle-search -s yeast_exp.mgf -i index/ -o example_results.csv -p 10 -b 0.2 -t 1 --hits_per_spectrum 1

This should produce a *example_results.csv* file in the index directory. Compare the output to the *example_results_control.csv*, which is already present in the index/ directory. If they align, *mistle* is configured correctly and is read to use. (Note that floating-point inaccuracy may occur when using different hardware or advanced vector extensions. Results may deviate from the control in the last digit(s)).
This should produce an *example_results.csv* file in the index/ directory. Compare the output to the *example_results_control.csv*, which is already present in the index/ directory. If they align, *mistle* is configured correctly and is read to use. (Note that floating-point inaccuracy may occur when using different hardware or advanced vector extensions. Results and scores may deviate from the control in the last digit(s)).

Below, the first match of the list is displayed as mirror plot (experimental spectrum top; matched simulated spectrum bottom) generated using the python *spectrum_utils* package.
Below, the first match of the list is displayed by a mirror plot (experimental spectrum top; matched simulated spectrum bottom) generated using the python *spectrum_utils* package.

<img src="example_match.png" alt="Logo" height="400">

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