From edeab37bdcb613d75dc4c1f1508b303838c6f021 Mon Sep 17 00:00:00 2001
From: Margot Bligh <71446269+margotbligh@users.noreply.github.com>
Date: Wed, 31 Jan 2024 14:46:02 +0100
Subject: [PATCH] Update README.md
---
README.md | 24 ++++++++++++++----------
1 file changed, 14 insertions(+), 10 deletions(-)
diff --git a/README.md b/README.md
index a38abd6..328f476 100644
--- a/README.md
+++ b/README.md
@@ -109,21 +109,24 @@ The 'prediction' or 'calculation' of glycan compositions is the core utility of
Options are: `H`, `Na`, `NH4`, `K`, `Cl` and `CHOO`. The adducts generated depends on `adducts`, `polarity` and `ion type`. The resulting adducts are summarised in the table below:
+__NB: *n* is the number of anionic groups. Where relevant, ions will be generated with *n* values from 2-*n*. For example, in negative mode with MALDI and Na adducts, for a composition with four sulphate groups (*n* = 4) the adducts will include [M-2H+1Na]-, [M-3H+2Na]- and [M-4H+3Na]-.
+
| **Adduct** | **Ion type** | **Polarity** | **Adducts generated** |
|------------|--------------|--------------|----------------------------|
| H | ESI | Positive | [M+H]+ |
-| | | Negative | [M-H]-, [M-nH]-*n* |
+| | | Negative | [M-H]-, [M-*n*H]-*n* |
| | MALDI | Positive | [M+H]+ |
| | | Negative | [M-H]- |
-| Na | ESI | Positive | [M+Na]+, [M+*n*H+(*n*+1)Na]+ |
-| | | Negative | [M+nH+(*n*-1)Na]- |
-| | MALDI | Positive | [M+Na]+, [M+*n*H+(*n*+1)Na]+ |
-| NH4 | ESI | Positive | [M+NH4]+, [M+*n*H+(*n*+1)NH4]+ |
-| | MALDI | Positive | [M+NH4]+, [M+*n*H+(*n*+1)NH4]+ |
-| | | Negative | [M+nH+(n-1)NH4]- |
-| K | ESI | Positive | [M+K]+, [M+*n*H+(*n*+1)K]+ |
-| | MALDI | Positive | [M+K]+, [M+*n*H+(*n*+1)K]+ |
-| | | Negative | [M+nH+(n-1)K]- |
+| Na | ESI | Positive | [M+Na]+, [M-*n*H+(*n*+1)Na]+ |
+| | | Negative | [M-*n*H+(*n*-1)Na]- |
+| | MALDI | Positive | [M+Na]+, [M-*n*H+(*n*+1)Na]+ |
+| | | Negative | [M+*n*H+(*n*-1)Na]- |
+| NH4 | ESI | Positive | [M+NH4]+, [M-*n*H+(*n*+1)NH4]+ |
+| | MALDI | Positive | [M+NH4]+, [M-*n*H+(*n*+1)NH4]+ |
+| | | Negative | [M-*n*H+(*n*-1)NH4]- |
+| K | ESI | Positive | [M+K]+, [M-*n*H+(*n*+1)K]+ |
+| | MALDI | Positive | [M+K]+, [M-*n*H+(*n*+1)K]+ |
+| | | Negative | [M-*n*H+(*n*-1)K]- |
| Cl | ESI | Negative | [M+Cl]- |
| | MALDI | Negative | [M+Cl]- |
| CHOO | ESI | Negative | [M+CHOO]- |
@@ -133,3 +136,4 @@ Options are: `H`, `Na`, `NH4`, `K`, `Cl` and `CHOO`. The adducts generated depen
+