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Unverified Commit 9613992c authored by Todor Kondic's avatar Todor Kondic
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More docs

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......@@ -34,13 +34,29 @@
data within a specified time delta around the retention time
will be scanned, leading to large efficiency improvements.
#+CAPTION: The first few rows of a compound list containing known compounds.
| ID | Name | SMILES | RT |
|-----+-----------------------+---------------------------------+------|
| 33 | "Isoproturon" | "CC(C)C1=CC=C(NC(=O)N(C)C)C=C1" | 19.6 |
| 717 | "epsilon-Decalactone" | "CCCCC1CCCCC(=O)O1" | |
| ... | "..." | "..." | ... |
If the only known information about the compounds are the masses
of the progenitor ions, then it is only required to fill out the
*ID* and the *mz* columns. The *mz* column will contain the mass
of the precursor ion, and the *ID* should be filled as explained
*ID* and the *mz* columns. The mz column will contain the mass
of the precursor ion, and the ID should be filled as explained
before.
#+CAPTION: The first few rows of a compound list containing unknown compounds.
| ID | mz |
|-----+----------|
| 22 | 296.1160 |
| 888 | 503.2816 |
| ... | ... |
The column names are case-sensitive.
3. The compound sets.
This is a CSV file.
......@@ -56,8 +72,25 @@
groups, it is enough to copy all the ID-s from the compound list
into a new CSV and use any character string to fill out the
*set* column.
#+CAPTION: The first few rows of a compound set.
| ID | set |
|-----+------|
| 33 | mixA |
| 717 | mixA |
| 999 | mixA |
| ... | ... |
| 129 | mixB |
| 516 | mixB |
| ... | ... |
| 333 | mixC |
| 999 | mixC |
** Installation
*** The simplest way to install Shinyscreen that always works (at least on *nix systems)
#+BEGIN_SRC shell
......
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