Updating the readme file

README.md

@@ -137,3 +137,15 @@ Then git operates as follows:
 | `git add .` | Stage changes of all modified files in `git` repo | 
 | `git commit -m "Message"` | Commit the staged changes with the pertaining commit message "Message" |
 | `git push -u origin main` | Push changes to remote on branch `main`. Normally it suffices to just run `git push`, but specifying the branches is required when there are several of them... | 
+
+To remove files from the remote repository which are not desired (i.e. wrong entry in the gitignore file), update the gitignore file and then run 
+
+```
+git add *
+git commit -m "Some commit message"
+git push
+git rm -r --cached
+git add * 
+git commit -m "Some new commit message where the undesired files are now no longer there..."
+git push
+```

defs/TOC.py

@@ -21,6 +21,7 @@ import datetime
 import warnings
 from scipy.optimize import curve_fit
 from defs.Helper import compute_R2
+import re
 
 ### ----------------------------------------------------------------------------------------------------------------------------------- ###
 ### TOC.py
@@ -359,3 +360,76 @@ class Calibration():
 
     def compute(self, sample_areas):
         return self.curve.compute(sample_areas=sample_areas)
+
+def TXTFileTransformer(file: Path, headline = 11, paketsize = 3, to_clipboard = True):
+
+    methods =           [] # column 1
+    sample_names =      [] # column 2
+    comments =          [] # column 6
+    vials =             [] # column 21
+    date_times_1 =      [] # column 7
+    date_times_2 =      [] # column 7
+    date_times_3 =      [] # column 7
+    areas_1 =           [] # column 11
+    areas_2 =           [] # column 11
+    areas_3 =           [] # column 11
+    concentrations_1 =  [] # column 13
+    concentrations_2 =  [] # column 13
+    concentrations_3 =  [] # column 13
+
+    with open(file = file, errors='ignore', mode = 'r') as f:
+
+        for index, line in enumerate(f.readlines()):
+
+            if index < headline:
+                continue
+
+            else:
+
+                items = re.split(r'\t', line)[:-1]
+
+                # first sample
+                if (index - headline) % paketsize == 0:
+
+                    
+                    methods.append(str(items[1]))
+                    sample_names.append(str(items[2]))
+                    comments.append(str(items[6]))
+                    vials.append(int(items[21]))
+
+                    date_times_1.append(pd.to_datetime(str(items[7]), format=r'%m/%d/%Y %I:%M:%S %p'))
+                    areas_1.append(float(items[11]))
+                    concentrations_1.append(float(items[13]))
+
+                # second sample
+                elif (index - headline) % paketsize == 1:
+
+                    date_times_2.append(pd.to_datetime(str(items[7]), format=r'%m/%d/%Y %I:%M:%S %p'))
+                    areas_2.append(float(items[11]))
+                    concentrations_2.append(float(items[13]))
+
+                # third sample    
+                elif (index - headline) % paketsize == 2:
+
+                    date_times_3.append(pd.to_datetime(str(items[7]), format=r'%m/%d/%Y %I:%M:%S %p'))
+                    areas_3.append(float(items[11]))
+                    concentrations_3.append(float(items[13]))
+
+        out_frame = pd.DataFrame({'method': methods,
+                                  'sample': sample_names,
+                                  'comment': comments,
+                                  'vial': vials,
+                                  'datetime_1': date_times_1, 
+                                  'datetime_2': date_times_2, 
+                                  'datetime_3': date_times_3, 
+                                  'area_1': areas_1, 
+                                  'area_2': areas_2, 
+                                  'area_3': areas_3, 
+                                  'concentration_1': concentrations_1, 
+                                  'concentration_2': concentrations_2, 
+                                  'concentration_3': concentrations_3})
+
+        if to_clipboard:
+            out_frame.to_clipboard(excel=True, index=False)
+        else:
+            return out_frame

main.py

@@ -1,33 +1,4 @@
-import matplotlib
+from defs.TOC import TXTFileTransformer
-import matplotlib.pyplot as plt
+from pathlib import Path
 
-matplotlib.use('pgf')
+TXTFileTransformer(file=Path(r"c:\Users\tschan_d\Documents\analysis\TOC_Analysis\20260923\20260923_DT_SOA_Extract_Measurement_01_detail.txt"))
-matplotlib.rcParams.update({'text.usetex': True,
-                            'pgf.rcfonts': False,
-                            'font.family': 'serif',
-                            'font.serif': [],
-                            'font.sans-serif': [],
-                            'font.size': 6,
-                            #'legend.fontsize': 6,
-                            'legend.handlelength': 2,
-                            #'xtick.labelsize': 6,
-                            #'ytick.labelsize': 6,
-                            'pgf.texsystem': r'lualatex',
-                            'pgf.preamble': r'\usepackage{scrextend}' + 
-                                            r'\usepackage{unicode-math}' + 
-                                            r'\usepackage{accents}' + 
-                                            r'\usepackage{fontspec}' + 
-                                            r'\usepackage[T1]{fontenc}' +
-                                            r'\usepackage{unicode-math}' +
-                                            r'\setmainfont{STIX Two Text}' +
-                                            r'\setmathfont{STIX Two Math}' + 
-                                            r'\usepackage{siunitx}' + 
-                                            r'\usepackage{mhchem}' + 
-                                            r'\newcommand{\der}[1]{\ensuremath{\textnormal{d}\,{#1}}}'})
-
-plt.figure()
-plt.plot([], label=r'$this is a very very long math label a\times b$ and some text')
-plt.legend()
-plt.savefig('figure.png')
-plt.savefig('figure.pgf')
-plt.close()