added workflow figure

_data/keywords.yml

@@ -144,7 +144,7 @@ runtype:
   - cmd: --msreact 
     type: MSREACT tool 
     descript: >
-      Use the mass spectral fragment generator 
+      Use the mass spectral fragment generator. 
       MSREACT has several individual runtypes. See
     url:
       text: MSREACT keywords.

_data/msreact.yml

@@ -14,7 +14,7 @@ msreactkeywords:
 
   - cmd: ---msnoattrh
     descript: >
-      deactivate attractive potential between hydrogen and LMO centers.
+      deactivate attractive potential between hydrogen atoms and LMO centers.
 
   - cmd: --msmolbar
     descript: >
@@ -28,7 +28,7 @@ msreactkeywords:
     descript: >
       do not remove temporary files and MSDIR with constrained optimizations and write
       directories for isomers and fragmentpairs, as well as seperated fragment structures in 
-      individual directories. The nomenclature of the directories is `p<number of product>` for isomers and productpairs.
+      individual directories. The nomenclature of the directories is `p<number of product>` for isomers and product pairs.
       For fragments, it is `p<number of corresponding product pair>f<number of respective fragment>`.
 
   - cmd: --chrg <int> 

page/examples/msreact-example_1.md

@@ -25,7 +25,7 @@ permalink: /page/examples/msreact/example_1.html
 {% include image.html file="msreact-example-1-1.png" alt="Bacillaene at GFN-FF level" caption="Most stable gas-phase structure of 2-pentanone at charge +1 with GFN2-xTB." max-width=400 %}
 
 
-We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by `CREST` at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with `molbar`.  Before starting crest, we should make sure that `molbar` is properly installed and in our path. 
+We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by `CREST` at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with `molbar`.  Before starting crest, we should make sure that `molbar` is properly installed and can be executed globally. 
 {: .text-justify }
 
 
@@ -700,6 +700,5 @@ CREGEN> running RMSDs ... done.
 </div>
 {% include defaulttab.html %}
 
-CREST produces 25 unique products and writes them sorted according to their relative energy to
-to the file `crest_msreact_products.xyz`. Isomers are also written to `isomers.xyz`, fragmentpairs to `fragmentpairs.xyz`.
+CREST produces 25 unique products and writes them sorted according to their relative energy to the file `crest_msreact_products.xyz`. Additionally, isomers are written to `isomers.xyz`, fragmentpairs to `fragmentpairs.xyz`.
 {: .text-justify }

page/overview/workflows.md

@@ -168,6 +168,8 @@ action products.
 
 {: .text-justify }
 
+{% include image.html file="msreact-algo.png" alt="MSREACT fragment generation workflow." caption="Basic concept of the MSREACT fragment generation workflow with the 2-pentanone molecule as an example." max-width=1000 %}
+
 [Go to the MSREACT keyword documentation <i class="fa-solid fa-book"></i>]({{site.baseurl}}/page/documentation/msreact.html){: .btn .btn-blue }