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Implement eicWorkflow #356

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meowcat opened this issue May 1, 2024 · 0 comments
Open

Implement eicWorkflow #356

meowcat opened this issue May 1, 2024 · 0 comments

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@meowcat
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meowcat commented May 1, 2024

For a while, https://github.com/meowcat/RMassBank-scripts/ has had functionality to extract parent and fragment EICs and use this for fragment filtering. This should move into core RMassBank. This will be an eicWorkflow function that can be applied in parallel to msmsWorkflow

  • step 1: extract parent EIC (prereq: msmsWorkflow step 1)
  • step 2: extract spectrum EIC (prereq: msmsWorkflow step 1)
  • step 3: calculate correlations (prereq: msmsWorkflow step 1)
  • step 4: calculate cutoffs (prereq: msmsWorkflow step 2)
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356-implement-eicworkflow MassBank/RMassBank
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