Reduction

Reduction#

Our data is generated using a Brucker spectrometer working with a software called OMNIC that generate .spa files.

Python library

I discovered quite late during my PhD a python library that can process OMNIC .spa files:

SpectroChemPY: Doc

Each sample is reduced individually going through each reduction steps. Once a reduction step is achieved for all the samples, the samples are merged together to produce a single data file, uploaded on Zenodo.

Steps#

Preliminary#

DR0

Sample thickness

DR_Omnic

For each sample - All outputs generated

Python Reduction

4 steps:

DR1

DR2

For each sample - All outputs generated

DR3

Workflow#

STEP 2: Baseline Correction#

» DR2

DR2_ASW

range:

1
2
3

DR2_C2H6

different range for ethane ?

DR2_C2H6_ASW

first baseline correct ASW
then substract for ethane ?

Warning

During the baseline correction reduction step, we extract the max absorbance and the associated wavenumber position. those would be different for the different sample (more max A peaks to extract for ethane) leading to different data_annex files.

Would that create problems

DR2.1

Similar to DR_1.1, once all the samples have been reduced, they all be grabbed and put into a single dataframe and then exported as a csv

» STEP 3: Integration / Normalisation

DR3

DR3 Notebook

Integration Normalisation

This reduction step is done per sample

Note

Compare the sample thickness w/ Integration value for all samples
- Does they match ?

Reduction Table#

XP 1_1#

Samples	Page	Tdep	Isotherm	DR1	DR2	DR3
2020_09_15	Page	20	Info	✅	❌	❌
2020_09_16	Page	20	Info	✅	❌	❌
2020_09_17	Page	20	Info	✅	❌	❌
2020_09_21	Page	Info	Info	✅	❌	❌
2020_09_24	Page	Info	Info	✅	❌	❌
2020_09_28	Page	Info	Info	✅	❌	❌
2020_10_14	Page	Info	Info	✅	❌	❌
2020_10_15	Page	Info	Info	✅	❌	❌
2020_10_22	Page	Info	Info	✅	❌	❌
2020_10_30	Page	Info	Info	✅	❌	❌
2020_11_16	Page	Info	Info	✅	❌	❌
2020_11_19	Page	Info	Info	✅	❌	❌
2020_11_23	Page	Info	Info	✅	❌	❌
2020_11_26	Page	Info	Info	✅	❌	❌
2020_11_30	Page	Info	Info	✅	❌	❌
2020_01_21	Page	Info	Info	✅	❌	❌
2020_01_25	Page	Info	Info	✅	❌	❌
2020_02_09	Page	Info	Info	✅	❌	❌
2020_04_26	Page	Info	Info	✅	❌	❌
2020_05_13	Page	Info	Info	✅	❌	❌
2020_05_24	Page	Info	Info	✅	❌	❌
2020_07_13	Page	Info	Info	✅	❌	❌