Overview

Introduction

I have aquired data …

Other Data

Leiden

Explanation about how many molecules … No description nor access to reduction pipeline, give rocha citation, only two sample of water (at different thickness) and few temperatures (15, 45, 75, 105, 135 K). We need more !!

However, good because they make their scans interactive and data can be downloaded :)

No ethane data

Leiden Ice Database

Hudson

Experiments

XP 1-1 ASW

Deposition temperature

• 20 - 130K

Ramp temperature

• 30 - 160 K

Isotherms

• 30K

XP 1-2 Ethane

Deposition temperature

• 20 - 130K

Ramp temperature

• 30 - 70 K

Isotherms

• 30K

XP 1-2 Ethane + ASW

Deposition temperature

• 20 - 130K

Ramp temperature

• 30 - 70 K

Isotherms

• 30K

Samples

Data

RAW

Data from ice films deposited at various conditions is obtained from IR spectroscopy (absorbance). We obtain a multitude of scans (Absorbance vs wavenumber) that are saved and stored in a csv format under a dated folder. Before we can compare the different samples, the data has to undergo various reduction and processing steps that I referred as data pipeline

Pipeline

Interactive Notebook

Data Binder Notebook

Reduction

The Reduction pipeline is made of 4 steps.

Sample Thickness

DR1

DR2

DR3

Processing

Once all the samples have been reduced and are comparable, we have two more steps to increase the information we extract about our samples

Substraction

Gaussian fitting

Analysis

The Analysis of the data is performed in a rather creative fashion. Indeed, I intend to perform the anysis by chunck of samples that relate to one another and write stories about them. I have created one page per stories those samples told me.

Progress

Note

Make note of progress and deadlines

Data

Raw Data

Folder Structure

Processed Data

Folder Structure

DR1_full.csv

• Description:

• Location:

DR2_full.csv

• Description:

• Location:

DR3_full.csv

• Description:

• Location:

Ice_thickness.csv Ice_thickness2.csv

• Why 2 ?

Sample_list.xlsx

• Nicely formatted .xlsx file with sample information, ramp (isotherms ..) -> Not used during the reduction routine

XP_list_test.csv

• All the samples. Link scan number with temperature

• Generated manually using T_ramp

• Samples

Processing Workflow

DR0 Notebook

• Update the Temperature Ramp into Xp_list_test csv using DR1

• All done: ✅

DR1 Notebook

• Sanity check / merging of indivv sample scan into 1 df per sample.

• Export

  • DR1_(date)_All-scans.csv

  • DR1_(date)_data_annex.csv (intermediate data_annex)

• All done: ?

DR1.1 Notebook

• Create DR1_Full.csv

• to run once once DR1 performed for all samples

• Done: ?

• Data put on Figshare: ?

DR2 Notebook - 3 sub-notebooks

• Baseline Correction

DR2_ASW

DR2_C2H6

DR2_ASW_C2H6