update

ludwigc · Nov 22, 2024 · 95d9a2a · 95d9a2a
1 parent 9676851
commit 95d9a2a
Show file tree

Hide file tree

Showing 2 changed files with 13 additions and 13 deletions.
diff --git a/metabolabpy/nmr/reset_metabolites/new/Acetyl-Choline.mlInfo b/metabolabpy/nmr/reset_metabolites/new/Acetyl-Choline.mlInfo
@@ -13,14 +13,14 @@ SMPDB                  :
 KEGG                   : 
 CHEBI                  : 15355
 CID                    : 
-C13Index               : 
-C13HSQC                : 
-CO_HSQC                : 
-C13Intensities         : 
-H1Index                : 1;2;001 2;2;001 5;9;001 7;3;001
+C13Index               : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007
+C13HSQC                : 1 1 1 1 1 0 1
+CO_HSQC                : 0 0 0 0 0 1 2
+C13Intensities         : 1 1 1 1 1 1 1
+H1Index                : 1;2;012 2;2;012  3;3;123 4;3;123 5;3;123 7;3;123
 N15Index               : 
-C13chemicalShift       : 60.986       67.094            0            0        56.45            0       22.946
-H1chemicalShift        : 4.54       3.729       3.208       2.144
+C13chemicalShift       : 60.986   67.094   56.45   56.45   56.45   22.946
+H1chemicalShift        : 3.729    4.54     3.208   3.208   3.208   2.144
 N15chemicalShift       : 
 jCC                    : 
 jCH                    : 

diff --git a/metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Diphosphate(ADP).mlInfo b/metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Diphosphate(ADP).mlInfo
@@ -13,14 +13,14 @@ SMPDB                  : SMP00004 SMP00009 SMP00039 SMP00040 SMP00044 SMP00045 S
 KEGG                   : map00010 map00020 map00190 map00230 map00260 map00330 map00340 map00520 map00561 map00562 map00670 map00910
 CHEBI                  : 16761
 CID                    : 
-C13Index               : 
-C13HSQC                : 
-CO_HSQC                : 
-C13Intensities         : 
+C13Index               : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010 0;1;011 0;1;012 0;1;013 0;1;014
+C13HSQC                : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
+CO_HSQC                : 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+C13Intensities         : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
 H1Index                : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;001 5;1;002 8;1;000 14;1;000
 N15Index               : 
-C13chemicalShift       : 90.134         77.45        73.166        86.858        65.406             0             0       152.545             0             0             0             0             0        143.33
-H1chemicalShift        : 6.088       4.721       4.544       4.418       4.172       4.072       8.194       8.482
+C13chemicalShift       : 90.134   77.45   73.166   86.858   65.406   0   0   152.545   0   0   0   0    0   143.33
+H1chemicalShift        : 6.088    4.721   4.544    4.418    4.172    4.072   8.194     8.482
 N15chemicalShift       : 
 jCC                    : 
 jCH                    :