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Tarskin / LaCyTools

A high-throughput data extraction package for LC-MS data.
Apache License 2.0
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Mass accuracy error and self.version adjustment #45

Open ahi-ed opened 2 years ago

ahi-ed commented 2 years ago

Describe the bug If program runs through Python 3 (product version 3.8.2) the output values are incorrect for mass accuracy (all analytes contain value -10000). The error message in the prompt window "Analyte: xx is being troublesome, kill it". Error in place since the update from Python2 to Python3. Suspect that a function that required an integer parameter was called with a floating point number needs to be updated. Finally, the self.version build number should be updated (it is not updated and is now a duplicate).

To Reproduce Steps to reproduce the behavior: Python product version 3.8.2

  1. Open 210831_FinalLaCyTools_Summing self.version = "1.1.0-alpha" build = "190207b"
  2. Select batch process, Reference File, Batch Processing, Output Format [select all]
  3. Press Run Batch Process
  4. Prompt window produces "Analyte: xx is being troublesome, kill it"
  5. Output summary file contains the wrong ppm values

Expected behavior Expect ppm values of minus and plus to be calculated.

Screenshots image image

Desktop (please complete the following information): image

Smartphone (please complete the following information):

Additional context When Python 3 (product version 3.7.3) is used, a warning is produced; "<class 'numpy.float64'> cannot be safely interpreted as an integer." Python product version 3.7.3

  1. Open 210831_FinalLaCyTools_Summing self.version = "1.1.0-alpha" build = "190207b"
  2. Select batch process, Reference File, Batch Processing, Output Format [select all]
  3. Press Run Batch Process
  4. Prompt window produces "<class 'numpy.float64'> cannot be safely interpreted as an integer." 5.The warning message is ignored image image
Tarskin commented 2 years ago

Cheers on including the warning, is actually quite a useful one. Could you also provide a single measurement where this occurs?

ahi-ed commented 2 years ago

Which file would you like me to upload? A single measurement (format mzxml) provides the following error; image

Tarskin commented 2 years ago

Yeah, it won't allow it on here because of the size, but you can send me a single mzXML that shows the problem (through a specialized service) to my regular mail.

Tarskin commented 2 years ago

Issue has been solved in latest commit on the branch, leaving issue open until the 11th of February to ensure that there are no remaining issues.