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Changelog

All significant changes to the software will be documented here.

[0.3.25] - 30/07/2021

Changed

  • Improvements to analyte handling in filt_obj to play nicely with custom denominators.
  • Improved robustness of sample_stats and export_traces at all stages
  • Added tests for sample_stats, export_traces and minimal_export

[0.3.24] 29/07/2021

Changed

  • Fixed bug in reading of external standard database.
  • Cleaner warning messages for analytes missing from individual standards.
  • Fixes to analytes_sorted function to pass through focus_stage argument.
  • Create _srm_key_dict dict linking sample names to identified SRMs.

[0.3.23] 27/06/2021

Changed

  • Fixes to handling of SRMs with missing analytes.
  • moved tests to GitHub Workflows

[0.3.22] 27/05/2021

Changed

  • Fixes to handling of uncalibrated elements in _analyte_checker, which effects calibration, minimal_export and plotting after calibration.

[0.3.21] 25/05/2021

Changed

  • Mass fraction calculation functions updated to work with analyte ratio names.
  • Reproduce now correctly handles mass fraction calculation.

Flags

  • Mass fraction calculation won't work well (at all?!) with multiple internal standards.

[0.3.20] 24/05/2021

New

  • Integrated long file splitting into analysis function.
  • Stackhist plot

Changed

  • Improved handling of analytes missing from SRM database (analyte is removed from further calculations, rather than throwing an error)
  • Improved gradient plot.

[0.3.19]

Changed

  • Filters now use pandas to keep track of filter components and switches.
  • Quality of life improvements using pandas DataFrames to display filter status
  • Improvements to the calculation of rolling statistics. Can choose justification window relative to data position, and rolling gradient calculation now handles nans better (excludes them).
  • Improvements to gradient_threshold filters. Can now set absolute_gradient=False to select 'up' or 'down' components separately. gplot now shows the effect of filters directly, similar to tplot.

[0.3.18]

New

  • Change ratio calibration framework to support multiple internal standards. Internal standard is now stored alongside analyte name after ratio calculation as 'XX_YY'. This involved a lot of tweaks to discrimnate between pre- and post- ratio treatment of data. All tests passing & manuscript supplement notebooks run fine, but some more advanced features may be broken. Please log an issue if you find anything.

Changed

  • latools.preprocessing.split.long_file can now accept wildcards in sample names to allow for repeat ablations of single samples.

[0.3.17]

Changed

  • Removed extraneous in with Manifest.in

[0.3.16] - 18/01/2021

New

  • clear_subsets function.

[0.3.12] - 28/10/2019

Changed

  • Fixed analyte ordering in stat export.

[0.3.11] - 04/07/2019

Fixing minor bugs introduced in 0.3.10.

Changed

  • Fixed broken meta_regex parsing when key was numeric instead of str.
  • Fixed default behaviour of mass fraction calculation
  • Removed extrapolation from interp1d background calculation to avoid negative backgrounds/stderrs.

[0.3.10] - 14/06/2019

New

  • Fully functional long-file splitting, with documentation
  • Ability to calculate mass fraction (i.e. ppm)
  • Configurations for GEOMAR Atom and FIN2.

Changed

  • Improved dataformat description flexibility
  • Improved handling of missing SRMs
  • clear_calibration now works as intended
  • Minor bug fixes throughout
  • Parsed out io functions

[0.3.9] - 13/02/2019

Changed

  • Modified read_data function to properly identify and remove non-analyte columns.

[0.3.8] - 23/12/2018

Changed

  • Calibration now treats blocks of sequentially measured SRMs as single calibration points in drift correction.
  • Re-wrote calibration function to allow flexible inclusion of multiple SRMS, which need not contain data for all measured analytes.
  • Improved scaling in calibration_plot to better highlight spurious values (e.g. counts/count less than 0)
  • Calibration plot shows individual SRMs in different symbols.
  • Calibration plot can show individual calibration groups.

[0.3.7] - 19/12/2018

Changed

  • Modified calibration process to cope with mismatches between measured analytes and those in the SRM database.

[0.3.6] - 11/12/2018

New

  • Changelog!
  • Beta file-splitting capabilities in latools.preprocessing.

Changed

  • Minor improvements and fixes.

[0.3.5] - 16/10/2018 - Manuscript Revision

The complete working version associated with the published manuscript:

LAtools: a data analysis package for the reproducible reduction of LA-ICPMS data. 2018. Branson, O., Fehrenbacher, J., Vetter, L., Sadekov, A.Y., Eggins, S.M., Spero, H.J. Chemical Geology, Accepted Manuscript. doi:10.1016/j.chemgeo.2018.10.029

New

  • Ability to correct for spectral interferences.
  • Extensive filtering documentation.

Changed

  • Improved saving/loading .zip files.

[0.3.4] - 20/03/2018 - Manuscript Submission

A complete working version of LATools.