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CIRDLES / Tripoli

Tripoli imports raw mass spectrometer data files and supports interactive review and archiving of isotopic data. Tripoli facilitates visualization of temporal trends and scatter during measurement, statistically rigorous filtering of data, and calculation of statistical parameters.
http://cirdles.org/Tripoli/
Apache License 2.0
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Export Measured and Modeled Data for Blocks #196

Closed noahmclean closed 7 months ago

noahmclean commented 7 months ago

Create a new exported CSV file to help test and diagnose issues with the data reduction and MCMC. For each block, write a CSV file that contains the following eight columns (MATLAB variable names in parentheses):

  1. time (d0.time)
  2. measured intensities (d0.data)
  3. measured intensity uncertainties (x0.Dsig)
  4. isotope index (d0.iso_vec)
  5. detector index (d0.det_vec)
  6. baseline flag (d0.blflag)
  7. cycle index (d0.cycle)
  8. rejected true/false (d0.Include)
  9. modeled intensities using the average of MCMC models (d = ModelMSData(x, d0))

All eight columns should be the same length. If Tripoli handles the baseline and on-peak data separately, then they could be output in separate CSV files.

bowring commented 7 months ago

do you really need baseline?

noahmclean commented 7 months ago

Yes please!

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From: Jim Bowring @.> Sent: Wednesday, November 22, 2023 2:06:08 PM To: CIRDLES/Tripoli @.> Cc: Noah McLean @.>; Author @.> Subject: Re: [CIRDLES/Tripoli] Export Measured and Modeled Data for Blocks (Issue #196)

do you really need baseline?

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bowring commented 7 months ago

Provided in v0.4.2