yadg version history

yadg version 4.0.0

https://img.shields.io/static/v1?label=yadg&message=v4.0.0&color=blue&logo=github https://img.shields.io/static/v1?label=yadg&message=v4.0.0&color=blue&logo=pypi https://img.shields.io/static/v1?label=release%20date&message=2022-01-19&color=red&logo=pypi

A major rewrite of yadg. The code includes documentation, test suite, and is tested using CI.

Major features are:

  • validation of schemas and datagrams

  • uncertainties and units for all measured quantities stored by default and enforced by the validators

  • raw data is now retained by default and separated from derived data

  • several new parsers, including:

    • electrochemistry: a parser for electrochemistry data, currently supporting BioLogic cyclers via binary .mpr and text .mpt files generated in EC-Lab. Supports standard methods as well as impedance spectroscopy traces (PEIS, GEIS) and complex methods (MB).

    • masstrace: a parser for mass spectroscopy data, supporting binary Quadstar .sac files.

    • basiccsv: a tabulated data parser, with row processing written for modular use in other parsers

    • xpstrace: a parser for x-ray photoelectron spectroscopy data, supporting ULVAC PHI Multipak XPS traces (.spe)

  • large updates to older parsers:

    • chromtrace: an updated, unified chromatography trace parser. The trace integration routine has been completely re-written. The parser now supports multiple formats, including binary Agilent .ch and .dx, and Fusion .json format in addition to the formats previously supported by gctrace.

    • qftrace: updated with several bug fixes and performance improvements, no longer using (np.matrix).

Other, minor features include:

  • a consistent interface for supplying calibration data

  • versioning of datagrams as well as update pathways from older schema files

  • schema preset functionality, for routine applications of yadg to structured raw data archives

  • externaldate functionality for completing and/or replacing deduced timestamps using external sources in a unified fashion

  • validation of units present in the datagrams

yadg version 3.1.0

https://img.shields.io/static/v1?label=yadg&message=v3.1.0&color=blue&logo=github https://img.shields.io/static/v1?label=yadg&message=v3.1.0&color=blue&logo=pypi https://img.shields.io/static/v1?label=release%20date&message=2021-09-11&color=red&logo=pypi

First released version of yadg, containing functionality developed at the Fritz Haber Institute in Berlin. Design ideas, decisions, and workflow described in [Kraus2021x].

Major features are:

  • yadg is now a python package

  • gctrace: support for gas-phase chromatrography, including:

    • trace integration,

    • EZChrom ASCII export format,

    • CHROMTAB ASCII export format,

  • qftrace: support for reflection trace measurements, including:

    • fitting of quality factor using Lorentzian and naive methods

    • fitting of quality factor using Kajfez’s circle fitting method [Kajfez1994]

  • meascsv: support for in-house MCPT logger for flow and temperature data

Kraus2021x

Kraus, Wolf, Prinz, Bellini, Trunschke, Schlögl. Towards automation of operando experiments: A case study in contactless conductivity measurements, 2021, DOI: https://doi.org/10.33774/chemrxiv-2021-mh17g

Kajfez1994

Kajfez. Linear fractional curve fitting for measurement of high Q factors, 1994, DOI: https://doi.org/10.1109/22.299749