Electrochemistry - Mass Spectrometry (EC-MS)

The main class for EC-MS data is the ECMSMeasurement. It inherits from both ECMeasurement and MSMeasurement. An ECMSMeasurement can be created either by adding an ECMeasurement and an MSMeasurement using the + operator, or by directly importing data using an EC-MS reader such as “zilien”.

It comes with the EC-MS plotter which makes EC-MS plots like this one:

ECMSMeasurement.plot_measurement(). Data from Trimarco, 2018.

Besides the plotter, an ECMSMeasurement has a class for calibration of the MS signal using electrochemically generated species: ECMSCalibration.

ECMSCyclicVoltammogram adds to ECMSMeasurement the tools for selecting and analyzing data based on an electrochemical cyclic voltammatry program that are implemented in CyclicVoltammogram (see The cv module).

Finally, deconvolution of mass spectrometry data from the diffusion broadening in the EC cell, described in this publication, is implemented in the deconvolution module, in a class inheriting from ECMSMeasurement.

ixdat has all the functionality and more for EC-MS data and analysis as the legacy EC_MS package. This includes the tools behind the EC-MS analysis and visualization in the puplications:

• Daniel B. Trimarco and Soren B. Scott, et al. Enabling real-time detection of electrochemical desorption phenomena with sub-monolayer sensitivity. Electrochimica Acta, 268, 520-530, 2018

• Claudie Roy, Bela Sebok, Soren B. Scott, et al. Impact of nanoparticle size and lattice oxygen on water oxidation on NiFeOxHy. Nature Catalysis, 1(11), 820-829, 2018

• Anna Winiwarter and Luca Silvioli, et al. Towards an Atomistic Understanding of Electrocatalytic Partial Hydrocarbon Oxidation: Propene on Palladium. Energy and Environmental Science, 12, 1055-1067, 2019

• Soren B. Scott and Albert Engstfeld, et al. Anodic molecular hydrogen formation on Ru and Cu electrodes. Catalysis Science and Technology, 10, 6870-6878, 2020

• Anna Winiwarter, et al. CO as a Probe Molecule to Study Surface Adsorbates during Electrochemical Oxidation of Propene. ChemElectroChem, 8, 250-256, 2021

ixdat is used for the following EC-MS articles:

• Soren B. Scott, et al. Tracking oxygen atoms in electrochemical CO oxidation –Part I: Oxygen exchange via CO2 hydration. Electrochimica Acta, 374, 137842, 2021.

  Repository: https://github.com/ScottSoren/pyCOox_public

• Soren B. Scott, et al. Tracking oxygen atoms in electrochemical CO oxidation –Part II: Lattice oxygen reactivity in oxides of Pt and Ir. Electrochimica Acta, 374, 137844, 2021.

  Repository: https://github.com/ScottSoren/pyCOox_public

• Kevin Krempl, et al. Dynamic Interfacial Reaction Rates from Electrochemistry - Mass Spectrometry. Journal of Analytical Chemistry. 93, 7022-7028, 2021

  Repository: https://github.com/kkrempl/Dynamic-Interfacial-Reaction-Rates

• Junheng Huang, et al. Online Electrochemistry−Mass Spectrometry Evaluation of the Acidic Oxygen Evolution Reaction at Supported Catalysts. ACS Catal. 11, 12745-12753, 2021

  Repository: https://github.com/ScottSoren/Huang2021

The ec_ms module

Source: https://github.com/ixdat/ixdat/tree/user_ready/src/ixdat/techniques/ec_ms.py

Module for representation and analysis of EC-MS measurements

class ixdat.techniques.ec_ms.ECMSCyclicVoltammogram(*args, **kwargs)

Class for raw EC-MS functionality. Parents: CyclicVoltammogram, ECMSMeasurement

class ixdat.techniques.ec_ms.ECMSMeasurement(name, *, ec_technique=None, RE_vs_RHE=None, R_Ohm=None, A_el=None, **kwargs)

Class for raw EC-MS functionality. Parents: ECMeasurement and MSMeasurement

as_cv()

Convert self to a CyclicVoltammogram

calibrate(*args, **kwargs)

Add a calculator of the Measurement’s default calculator type

The calculator class is determined by the measurement’s technique. *args and **kwargs are passed to the calculator class’s __init__.

Raises

TechniqueError if no calculator class for the measurement's technique –

default_exporter

alias of ECMSExporter

default_plotter

alias of ECMSPlotter

property ec_plotter

A plotter for just plotting the ec data

property ms_plotter

A plotter for just plotting the ms data

property tspan

The tspan of an MS measurement is the tspan of its potential data

class ixdat.techniques.ec_ms.ECMSSpectroMeasurement(name, *, ec_technique=None, RE_vs_RHE=None, R_Ohm=None, A_el=None, **kwargs)

The deconvolution module

Source: https://github.com/ixdat/ixdat/tree/user_ready/src/ixdat/techniques/deconvolution.py