DR2

Notebooks

DR2_ASW

• Link Github

• Link Binder ?

DR2_C2H6

• Link Github

• Link Binder ?

DR2_C2H6_ASW

• Link Github

• Link Binder ?

Data

Input

• Data

• - DR1_{}_All-scans.csv

• - DR1_{}_data_annex.csv

- \Data\DATA-PROCESSING{}\Data\

• - XP_list_test.csv

- \Data\

• Input parameters:

# 0.1 Date
date = "2020_09_15"

# Necessary to read the background

date2 = date.replace("_", "")

# 0.2 XP
XP = "XP_1-1"

# 0.3 Sample type
spl = "ASW"

# 0.4 Deposition Temperature
Tdep = "20"

# Colormap normalisation

Tmin = 20
Tmax = 200


# Is there any Isotherm ?

Iso = False

Output

• Data

• DR1_Date_{}.csv

• {}_data Annex.csv

• Plots

• All_scan

---

Overview

Plan:

• Load data

  • 1

  • 2

• T Ramp for reduction

• Chop the Data

  • A: 4000 - 2800

  • B: 2800 - 1900

  • C: 1900 - 800

• Background function definition

• Baseline correction

• Max Absorbance

• Plotting

Description of the whole process, why we do that

The Baseline correction is rarely mentionned in the scientific litterature reporting about IR Spectra of Amorphous ice. It is quickly mentionned in

• [Hudgins et al., 1993]

need to use k value (imaginary part that describes the absorption of light at wavelength lambda) to adopt a suitable range.

We will based our assesment on the 10K sample as this is the spectrum that show the broader spectrum

Note

note do the same for ethane

---

Note

Implement here the general structure of the notebook

Common stuffs

• Open files

We open DR1_{}_All-scans.csv

• Chop The Data

  • A: OH stretch : (4000 - 2800 cm-1)

  • B: Combination bands : (2800 - 1900 cm-1)

  • C: Bending modes : (1900 - 800 cm-1)

DR2_ASW

» Baseline strategy

• 3 different Ranges

• Presence of CO₂ to take into account

Fig. 51 ASW DR1 2020_09_16 (pre Baseline correction), whole range

» Band assignment and evolution with T

Range 1

• OH Stretch

Fig. 52 description

♠ Peaks

DR2_C2H6

» Baseline strategy

At first glance, it seems that a linear background over the whole range is sufficient (Method 1). However I attempted to use a similar reduction routine than for ASW (ie splitting the data in 3 ranges) and appliying a linear background for each range.

Method comparison

Method 1

Different ranges (like ASW) + rolling(5)

• Data = DR2_{}_All-scans_BC1.csv

Method 2

Single baseline over whole range

• Data = DR2_{}_All-scans_BC2.csv

Warning

Which one is best ?

DR2_C2H6_ASW

Appendix

» Data Annex

Important parameters

• Max A

• MaxAw

As the data is processed using the different notebooks, some usefull (or not) data is extracted within the reduction flow and appended into an evolving dataframe called data_annex. because of the variability of parameters extracted for each samples data_annex has a different shape for the different types of sample and because the index is used to retrieve the appropriate data, find below the various format of data_annex post DR2 reduction.

Note

Even if columns doesn’t match between ethane and water, doesn’t really matter because we can have an if/else statement for comparison

DR2_ASW

Index	Name	ASW_2020_09_16_1
1	min1	-0.0188444
2	index1	6636
3	min2	-0.00846373
4	index2	4235
5	min3	-0.00836861
6	index3	4139
7	min4	-0.00141767
8	index4	2403
9	min5	-0.000785604
10	index5	2269
11	min6	0.00514518
12	index6	530
13	max	0.278402
14	max_index	5120
15	maxAi_x	5120
16	maxA_x	0.290691
17	maxAw_x	3268.32
18	scan_number_x	1
19	maxA0i_x	5120
20	maxA0_x	0.278402
21	maxA0w_x	3268.32
22	maxBi_x	2945
23	maxB_x	0.00928422
24	maxBw_x	2219.7
25	maxCi_x	1773
26	maxC_x	0.0235572
27	maxCw_x	1654.65
28	Int_A	95.9131
29	Int_C	6.95224
30	Int_N_A	100
31	maxAi_y	5120
32	maxA_y	0.290691
33	maxAw_y	3268.32
34	scan_number_y	1
35	maxA0i_y	5120
36	maxA0_y	0.278402
37	maxA0w_y	3268.32
38	maxBi_y	2945
39	maxB_y	0.00928422
40	maxBw_y	2219.7
41	maxCi_y	1773
42	maxC_y	0.0235572
43	maxCw_y	1654.65

DR2_C2H6

Index	Name	C2H6_2020_12_03_1
1	min1	0.0255654
2	index1	6638
3	min2	0.0362991
4	index2	4290
5	min3	0.0385687
6	index3	4146
7	min4	0.0508658
8	index4	2481
9	min5	0.0520633
10	index5	2278
11	min6	0.0570417
12	index6	1036
13	max	0.335483
14	max_index	4505
15	maxE1i	4505
16	maxE1	0.297932
17	maxE1w	2971.81
18	scan_number	1
19	maxE2i	4443
20	maxE2	0.0545266
21	maxE2w	2941.92
22	maxE3i	4314
23	maxE3	0.107159
24	maxE3w	2879.73
25	maxE4i	1377
26	maxE4	0.036049
27	maxE4w	1463.73
28	maxE5i	1183
29	maxE5	0.0207815
30	maxE5w	1370.2
31	maxE6i	36
32	maxE6	0.0382103
33	maxE6w	817.201
34	maxE7i	43
35	maxE7	0.0237016
36	maxE7w	820.576

DR2_C2H6_ASW

» Reduction Plots