upload to PyPi

setup.py

@@ -6,7 +6,7 @@
         long_description = fh.read()
     setup(
         name="pyisotopomer",
-        version="0.0.24",
+        version="0.0.1",
         author="Colette L. Kelly",
         author_email="[email protected]",
         description="Nitrous oxide isotopocule data corrections in Python",

src/pyisotopomer.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pyisotopomer
-Version: 0.0.24
+Version: 0.0.1
 Summary: Nitrous oxide isotopocule data corrections in Python
 Home-page: https://github.com/ckelly314/pyisotopomer
 Author: Colette L. Kelly
@@ -136,29 +136,29 @@ Open the .xls file containing Isodat output. Note that the spreadsheet contains
 
 In the "sample" tab, bring all fragment data in line, then delete extra rows. Do the same in the "standard" tab.
 
-Open the data correction template. Copy the raw sample data from columns A-O in the sample tab into columns C-Q in the correction template. Copy the "rR" columns from the standards tab (columns M, N, O) into columns S, T, U in the correction template. Save the correction template with a new name.
+Open the data correction template. Copy the raw sample data from columns A-O in the sample tab into columns C-Q in the correction template. Copy the "rR" columns from the standards tab (columns M, N, O) into columns S, T, U in the correction template.
 
 Replace the values in row 3, columns W-Y with the appropriate 31R, 45R, and 46R for your N<sub>2</sub>O reference gas (the reference gas used for on-offs/direct injections). The values in the template spreadsheet are specific to the Casciotti Lab's N<sub>2</sub>O reference gas. 
 
 Replace the values in row 7, columns W-Y, with your size correction slopes. Ensure that these size correction slopes are normalized to the m/z 44 peak area. Ensure that they apply to the raw "ratio of ratios" 31rR/31rR, 45rR/45rR, and 45rR/45rR in columns AA-AC. The values in the template spreadsheet are specific to the linearity of the Casciotti Lab Delta V, as of February-March 2021.
 
-The 31R, 45R, and 46R for each sample, normalized to the common reference injection and normalized to a m/z 44 peak area of 20 Vs, are found in columns AI-AK. Save the data correction template to your current working directory.
+The 31R, 45R, and 46R for each sample, normalized to the common reference injection and normalized to a m/z 44 peak area of 20 Vs, are found in columns AI-AK. Save the correction template with a new name into your current working directory.
 
 ## Scrambling calibration:
 
 Download [constants.csv](https://github.com/ckelly314/pyisotopomer/blob/master/src/pyisotopomer/constants.csv).
 
-Open constants.csv. Here, we specify the calibrated isotope ratios of named reference materials. If the reference materials used to calibrate scrambling are not in this list, add them, following the format of the existing lines. Save constants.csv into your current working directory.
+Open ```constants.csv```. Here, we specify the calibrated isotope ratios of named reference materials. If the reference materials to be used to calibrate scrambling are not in this list, add them, following the format of the existing lines. Save ```constants.csv``` into your current working directory.
 
 Here, two coefficients, γ and κ, are used to describe scrambling in the ion source. This is described in further detail in [Frame and Casciotti, 2010](https://www.biogeosciences.net/7/2695/2010/). Below is a description of how to calculate these coefficients in pyisotopomer.
 
 Run two (or more) reference gases with known 15R-alpha and 15R-beta, prepared in the same format as samples (i.e., some amount of N<sub>2</sub>O reference gas injected into a bottle of seawater or DI water that has been purged with He or N2 gas).
 
 Export and size-correct these data in the excel correction template, as above. The placeholder samples in the template spreadsheet are arranged in the right order 1-7, but this may not necessarily be the case, depending on how one performs the steps above. The order is not important to what follows, as long as the samples (columns C-Q) and reference peaks (columns S-U) are in the same order.
 
-Each row of the correction template represents one reference material. In column B, "ref_tag", add the names of the reference materials, as they appear in ```constants.py``` (for example, here, atmosphere-equilibrated seawater is named "ATM").
+Each row of the correction template represents one reference material. In column B, "ref_tag", add the names of the reference materials, as they appear in ```constants.csv``` (for example, here, atmosphere-equilibrated seawater is named "ATM").
 
-DO NOT MODIFY COLUMN HEADERS IN THE CORRECTION TEMPLATE. Save the correction template into the same directory as pyisotopomer.
+DO NOT MODIFY COLUMN HEADERS IN THE CORRECTION TEMPLATE. Save the correction template into your current working directory.
 
 Open a terminal window. Launch Jupyter Notebook:
 
@@ -180,7 +180,7 @@ Open a terminal window. Launch Jupyter Notebook:
 colette$ jupyter notebook
 ```
 
-This should open Jupyter in a new browser window. In Jupyter, navigate to the pyisotopomer directory. Click on ```run_pyIsotopomer.ipynb``` to open the Jupyter Notebook containing the code to run pyisotopomer.
+This should open Jupyter in a new browser window. In Jupyter, navigate to the directory where you saved the data correction template and ```constants.csv```. Click on ```run_pyIsotopomer.ipynb``` to open the Jupyter Notebook containing the code to run pyisotopomer.
 
 Follow the instructions in the Jupyter Notebook to run pyisotopomer and obtain sample isotopocule values in delta notation, as well as isotope ratios.