diff --git a/metabolabpy/nmr/reset_metabolites/new/Acetyl-Choline.mlInfo b/metabolabpy/nmr/reset_metabolites/Acetyl-Choline.mlInfo similarity index 100% rename from metabolabpy/nmr/reset_metabolites/new/Acetyl-Choline.mlInfo rename to metabolabpy/nmr/reset_metabolites/Acetyl-Choline.mlInfo diff --git a/metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Diphosphate(ADP).mlInfo b/metabolabpy/nmr/reset_metabolites/Adenosine-5-Diphosphate(ADP).mlInfo similarity index 100% rename from metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Diphosphate(ADP).mlInfo rename to metabolabpy/nmr/reset_metabolites/Adenosine-5-Diphosphate(ADP).mlInfo diff --git a/metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Phosphate(AMP).mlInfo b/metabolabpy/nmr/reset_metabolites/Adenosine-5-Phosphate(AMP).mlInfo similarity index 66% rename from metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Phosphate(AMP).mlInfo rename to metabolabpy/nmr/reset_metabolites/Adenosine-5-Phosphate(AMP).mlInfo index 6c3952c..755a941 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Adenosine-5-Phosphate(AMP).mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Adenosine-5-Phosphate(AMP).mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00009 SMP00019 SMP00044 SMP00050 SMP00059 S KEGG : map00230 map00260 map00330 map00340 map00910 CHEBI : 16027 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;2;001 8;1;000 14;1;000 +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;2;012 8;1;000 14;1;000 N15Index : -C13chemicalShift : 89.587 77.275 73.283 87.141 66.203 0 0 155.264 0 0 0 0 0 142.61 -H1chemicalShift : 6.095 4.775 4.513 4.372 4.038 8.16 8.542 +C13chemicalShift : 89.587 77.275 73.283 87.141 66.203 0 0 155.264 0 0 0 0 0 142.61 +H1chemicalShift : 6.095 4.775 4.513 4.372 4.038 8.16 8.542 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Adenosine.mlInfo b/metabolabpy/nmr/reset_metabolites/Adenosine.mlInfo similarity index 65% rename from metabolabpy/nmr/reset_metabolites/new/Adenosine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Adenosine.mlInfo index b495b88..988e6f5 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Adenosine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Adenosine.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 16335 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 : 91.059 76.669 73.468 88.594 64.384 0 0 155.288 0 0 0 0 0 143.312 -H1chemicalShift : 6.032 4.737 4.425 4.286 3.909 3.856 8.177 8.301 +C13chemicalShift : 91.059 76.669 73.468 88.594 64.384 0 0 155.288 0 0 0 0 0 143.312 +H1chemicalShift : 6.032 4.737 4.425 4.286 3.909 3.856 8.177 8.301 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/AdenosineTriphosphate(ATP).mlInfo b/metabolabpy/nmr/reset_metabolites/AdenosineTriphosphate(ATP).mlInfo similarity index 75% rename from metabolabpy/nmr/reset_metabolites/new/AdenosineTriphosphate(ATP).mlInfo rename to metabolabpy/nmr/reset_metabolites/AdenosineTriphosphate(ATP).mlInfo index 492f79f..d402d4e 100644 --- a/metabolabpy/nmr/reset_metabolites/new/AdenosineTriphosphate(ATP).mlInfo +++ b/metabolabpy/nmr/reset_metabolites/AdenosineTriphosphate(ATP).mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00009 SMP00019 SMP00033 SMP00039 SMP00040 S KEGG : map00010 map00020 map00190 map00230 map00260 map00270 map00330 map00340 map00520 map00561 map00562 map00670 map00910 CHEBI : 15422 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 : 89.279 76.957 72.963 86.609 67.786 0 0 155.369 0 0 0 0 0 142.499 -H1chemicalShift : 6.148 4.82 4.644 4.423 4.311 4.252 8.241 8.546 +C13chemicalShift : 89.279 76.957 72.963 86.609 67.786 0 0 155.369 0 0 0 0 0 142.499 +H1chemicalShift : 6.148 4.82 4.644 4.423 4.311 4.252 8.241 8.546 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Alpha-Hydroxy-HippuricAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/Alpha-Hydroxy-HippuricAcid.mlInfo similarity index 62% rename from metabolabpy/nmr/reset_metabolites/new/Alpha-Hydroxy-HippuricAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/Alpha-Hydroxy-HippuricAcid.mlInfo index 71cab74..901f001 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Alpha-Hydroxy-HippuricAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Alpha-Hydroxy-HippuricAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 68451 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 6;2;003 5;2;003 4;1;000 9;1;000 +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 +C13HSQC : 0 1 1 1 1 1 0 0 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 1 0 0 1 +H1Index : 2;1;000 3;1;000 4;1;000 5;1;000 6;1;000 9;1;000 N15Index : -C13chemicalShift : 0 0 0 135.122 131.413 130.052 0 0 75.684 -H1chemicalShift : 7.816 7.537 7.633 5.52 +C13chemicalShift : 0 130.052 135.122 131.413 131.413 130.052 0 0 75.684 +H1chemicalShift : 7.816 7.537 7.633 7.537 7.816 5.52 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Alpha-ketoisovalericAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/Alpha-ketoisovalericAcid.mlInfo similarity index 69% rename from metabolabpy/nmr/reset_metabolites/new/Alpha-ketoisovalericAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/Alpha-ketoisovalericAcid.mlInfo index dd2212c..be1f9d4 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Alpha-ketoisovalericAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Alpha-ketoisovalericAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 16530 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 3;1;000 5;6;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 0 0 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 0 0 1 1 1 +H1Index : 3;1;000 4;3;123 5;3;123 N15Index : -C13chemicalShift : 0 0 39.542 0 18.864 -H1chemicalShift : 3.033 1.117 +C13chemicalShift : 0 0 39.542 18.864 18.864 +H1chemicalShift : 3.033 1.117 1.117 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Anserine.mlInfo b/metabolabpy/nmr/reset_metabolites/Anserine.mlInfo similarity index 66% rename from metabolabpy/nmr/reset_metabolites/new/Anserine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Anserine.mlInfo index a60d4a0..3df488e 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Anserine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Anserine.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 18323 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 7;3;001 9;2;001 10;2;001 +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 +C13HSQC : 0 1 1 0 1 1 1 0 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 0 1 1 1 0 1 1 +H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 7;3;123 9;2;012 10;2;012 N15Index : -C13chemicalShift : 0 56.101 28.558 0 122.833 138.774 35.194 0 34.53 38.184 -H1chemicalShift : 4.487 3.227 3.051 7.115 8.288 3.783 2.686 3.205 +C13chemicalShift : 0 56.101 28.558 0 122.833 138.774 35.194 0 34.53 38.184 +H1chemicalShift : 4.487 3.227 3.051 7.115 8.288 3.783 2.686 3.205 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/ArgininosuccinicAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/ArgininosuccinicAcid.mlInfo similarity index 66% rename from metabolabpy/nmr/reset_metabolites/new/ArgininosuccinicAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/ArgininosuccinicAcid.mlInfo index aea2a74..bd8b179 100644 --- a/metabolabpy/nmr/reset_metabolites/new/ArgininosuccinicAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/ArgininosuccinicAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00020 SMP00059 SMP00067 KEGG : map00250 map00330 CHEBI : CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;1;000 3;2;001 4;1;001 4;1;002 5;2;001 7;1;000 9;1;001 9;1;002 +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 +C13HSQC : 0 1 1 1 1 0 1 0 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 0 1 0 1 +H1Index : 2;1;000 3;2;012 4;1;001 4;1;002 5;2;012 7;1;000 9;1;001 9;1;002 N15Index : -C13chemicalShift : 0 56.852 30.122 26.425 43.254 0 57.353 0 43.142 -H1chemicalShift : 3.763 1.892 1.71 1.635 3.258 4.238 2.784 2.538 +C13chemicalShift : 0 56.852 30.122 26.425 43.254 0 57.353 0 43.142 +H1chemicalShift : 3.763 1.892 1.71 1.635 3.258 4.238 2.784 2.538 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Beta-Alanine.mlInfo b/metabolabpy/nmr/reset_metabolites/Beta-Alanine.mlInfo similarity index 74% rename from metabolabpy/nmr/reset_metabolites/new/Beta-Alanine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Beta-Alanine.mlInfo index 7e9d3ac..56679ec 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Beta-Alanine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Beta-Alanine.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00007 SMP00016 SMP00046 SMP00067 KEGG : map00240 map00250 map00410 map00640 CHEBI : 16958 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 3;2;001 +C13Index : 0;1;001 0;1;002 0;1;003 +C13HSQC : 0 1 1 +CO_HSQC : 1 2 2 +C13Intensities : 1 1 1 +H1Index : 2;2;012 3;2;012 N15Index : -C13chemicalShift : 0 36.576 39.354 -H1chemicalShift : 2.172 3.187 +C13chemicalShift : 180.0 36.576 39.354 +H1chemicalShift : 2.172 3.187 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Betaine.mlInfo b/metabolabpy/nmr/reset_metabolites/Betaine.mlInfo similarity index 68% rename from metabolabpy/nmr/reset_metabolites/new/Betaine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Betaine.mlInfo index 554adf4..ac2f4d7 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Betaine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Betaine.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00033 SMP00123 KEGG : map00260 map00270 CHEBI : 41139 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 5;9;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 0 1 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 +H1Index : 2;2;012 3;3;123 4;3;123 5;3;123 N15Index : -C13chemicalShift : 0 68.642 0 0 55.857 -H1chemicalShift : 3.889 3.252 +C13chemicalShift : 180.0 68.642 55.857 55.857 55.857 +H1chemicalShift : 3.889 3.252 3.252 3.252 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/ButyricAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/ButyricAcid.mlInfo similarity index 69% rename from metabolabpy/nmr/reset_metabolites/new/ButyricAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/ButyricAcid.mlInfo index 719b7e6..0afc70d 100644 --- a/metabolabpy/nmr/reset_metabolites/new/ButyricAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/ButyricAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00073 SMP00456 KEGG : CHEBI : 30772 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 3;2;001 4;3;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 +C13HSQC : 0 1 1 1 +CO_HSQC : 1 2 2 2 +C13Intensities : 1 1 1 1 +H1Index : 2;2;012 3;2;012 4;3;123 N15Index : -C13chemicalShift : 0 42.347 22.073 15.916 -H1chemicalShift : 2.146 1.544 0.911 +C13chemicalShift : 180.0 42.347 22.073 15.916 +H1chemicalShift : 2.146 1.544 0.911 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cadaverine.mlInfo b/metabolabpy/nmr/reset_metabolites/Cadaverine.mlInfo similarity index 65% rename from metabolabpy/nmr/reset_metabolites/new/Cadaverine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Cadaverine.mlInfo index b84c996..bdf7f7d 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Cadaverine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Cadaverine.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 18127 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 5;4;001 4;4;001 3;2;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 1 1 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 1 1 1 1 1 +H1Index : 1;2;012 2;2;012 3;2;012 4;2;012 5;2;012 N15Index : -C13chemicalShift : 0 0 25.904 32.864 42.825 -H1chemicalShift : 2.68 1.496 1.349 +C13chemicalShift : 42.825 32.864 25.904 32.864 42.825 +H1chemicalShift : 2.68 1.496 1.349 1.496 2.68 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/CapricAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/CapricAcid.mlInfo similarity index 57% rename from metabolabpy/nmr/reset_metabolites/new/CapricAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/CapricAcid.mlInfo index 3ac13d2..8529344 100644 --- a/metabolabpy/nmr/reset_metabolites/new/CapricAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/CapricAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456 KEGG : CHEBI : 30813 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 3;2;001 4;2;001 7;6;001 8;2;001 9;2;001 10;3;001 +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 +C13HSQC : 0 1 1 1 1 1 1 1 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 1 1 1 1 1 +H1Index : 2;2;012 3;2;012 4;2;012 5;2;0123 6;2;012 7;2;012 8;2;012 9;2;012 10;3;123 N15Index : -C13chemicalShift : 0 33.931 24.666 28.938 0 0 29.299 31.766 22.621 14.078 -H1chemicalShift : 2.357 1.638 1.327 1.278 1.26 1.281 0.891 +C13chemicalShift : 180.0 33.931 24.666 28.938 29.299 29.299 29.299 31.766 22.621 14.078 +H1chemicalShift : 2.357 1.638 1.327 1.278 1.278 1.278 1.26 1.281 0.891 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/CaproicAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/CaproicAcid.mlInfo similarity index 65% rename from metabolabpy/nmr/reset_metabolites/new/CaproicAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/CaproicAcid.mlInfo index f780a0f..c881abe 100644 --- a/metabolabpy/nmr/reset_metabolites/new/CaproicAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/CaproicAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456 SMP00480 KEGG : CHEBI : 30776 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 3;2;001 4;2;001 5;2;001 6;3;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 +C13HSQC : 0 1 1 1 1 1 +CO_HSQC : 0 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 1 +H1Index : 2;2;012 3;2;012 4;2;012 5;2;012 6;3;123 N15Index : -C13chemicalShift : 0 40.298 28.152 33.66 24.386 15.865 -H1chemicalShift : 2.153 1.534 1.258 1.29 0.866 +C13chemicalShift : 180.0 40.298 28.152 33.66 24.386 15.865 +H1chemicalShift : 2.153 1.534 1.258 1.29 0.866 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/CaprylicAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/CaprylicAcid.mlInfo similarity index 60% rename from metabolabpy/nmr/reset_metabolites/new/CaprylicAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/CaprylicAcid.mlInfo index d8d6d5d..334b0c4 100644 --- a/metabolabpy/nmr/reset_metabolites/new/CaprylicAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/CaprylicAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456 SMP00480 KEGG : CHEBI : 28837 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;2;001 3;2;001 4;2;001 6;4;001 7;2;001 8;3;001 8;3;001 +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 +C13HSQC : 0 1 1 1 1 1 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 1 1 1 +H1Index : 2;2;012 3;2;012 4;2;012 5;2;012 6;2;012 7;2;012 8;3;123 9;3;123 N15Index : -C13chemicalShift : 0 39.476 27.892 30.905 0 33.171 23.887 14.57 -H1chemicalShift : 2.144 1.591 1.318 1.289 1.308 0.927 0.86 +C13chemicalShift : 180.0 39.476 27.892 30.905 33.171 33.171 23.887 14.57 14.57 +H1chemicalShift : 2.144 1.591 1.318 1.289 1.289 1.308 0.927 0.86 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo b/metabolabpy/nmr/reset_metabolites/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo similarity index 79% rename from metabolabpy/nmr/reset_metabolites/new/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo rename to metabolabpy/nmr/reset_metabolites/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo index b46c67e..f7b80d8 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Carbamoyl-D-aspartate(UreidosuccinicAcid).mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00046 SMP00067 KEGG : map00240 map00250 CHEBI : 15859 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : +C13Index : 0;1;001 0;1;002 0;1;003 +C13HSQC : 0 1 1 +CO_HSQC : 0 0 0 +C13Intensities : 0 1 1 H1Index : 2;1;000 3;1;001 3;1;002 N15Index : -C13chemicalShift : 0 56.496 43.8 -H1chemicalShift : 4.245 2.643 2.467 +C13chemicalShift : 180.0 56.496 43.8 +H1chemicalShift : 4.245 2.643 2.467 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo b/metabolabpy/nmr/reset_metabolites/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo similarity index 79% rename from metabolabpy/nmr/reset_metabolites/new/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo rename to metabolabpy/nmr/reset_metabolites/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo index 079c0f4..18401b2 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Carbamoyl-L-aspartate(UreidosuccinicAcid).mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00046 SMP00067 KEGG : map00240 map00250 CHEBI : 15859 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : +C13Index : 0;1;001 0;1;002 0;1;003 +C13HSQC : 0 1 1 +CO_HSQC : 0 0 0 +C13Intensities : 0 1 1 H1Index : 2;1;000 3;1;001 3;1;002 N15Index : -C13chemicalShift : 0 56.141 42.911 -H1chemicalShift : 4.237 2.681 2.459 +C13chemicalShift : 180.0 56.141 42.911 +H1chemicalShift : 4.237 2.681 2.459 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Carnosine.mlInfo b/metabolabpy/nmr/reset_metabolites/Carnosine.mlInfo similarity index 68% rename from metabolabpy/nmr/reset_metabolites/new/Carnosine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Carnosine.mlInfo index ddaedee..bd4e7c4 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Carnosine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Carnosine.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00007 SMP00044 KEGG : map00340 map00410 CHEBI : 15727 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 8;2;001 9;2;001 +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 +C13HSQC : 0 1 1 0 1 1 0 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 +C13Intensities : 0 1 1 0 1 1 0 1 1 +H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 8;2;012 9;2;012 N15Index : -C13chemicalShift : 0 57.57 30.799 0 119.878 137.425 0 34.825 38.58 -H1chemicalShift : 4.465 3.172 3.023 7.076 8.077 2.665 3.225 +C13chemicalShift : 180.0 57.57 30.799 180.0 119.878 137.425 180.0 34.825 38.58 +H1chemicalShift : 4.465 3.172 3.023 7.076 8.077 2.665 3.225 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Choline.mlInfo b/metabolabpy/nmr/reset_metabolites/Choline.mlInfo similarity index 67% rename from metabolabpy/nmr/reset_metabolites/new/Choline.mlInfo rename to metabolabpy/nmr/reset_metabolites/Choline.mlInfo index 1b5c104..ba8d7ae 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Choline.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Choline.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00025 SMP00033 SMP00123 KEGG : map00260 map00270 map00564 CHEBI : 15354 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;2;001 2;2;001 5;9;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 1 1 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 1 1 1 1 1 +H1Index : 1;2;012 2;2;012 3;3;123 4;3;123 5;3;123 N15Index : -C13chemicalShift : 58.493 70.148 0 0 56.698 -H1chemicalShift : 4.052 3.502 3.187 +C13chemicalShift : 58.493 70.148 56.698 56.698 56.698 +H1chemicalShift : 4.052 3.502 3.187 3.187 3.187 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Citrulline.mlInfo b/metabolabpy/nmr/reset_metabolites/Citrulline.mlInfo similarity index 69% rename from metabolabpy/nmr/reset_metabolites/new/Citrulline.mlInfo rename to metabolabpy/nmr/reset_metabolites/Citrulline.mlInfo index ab86d7b..aa7f0c2 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Citrulline.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Citrulline.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00020 SMP00059 SMP00067 KEGG : map00250 map00330 CHEBI : 16349 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;1;000 3;2;001 4;1;001 4;1;002 5;1;000 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 0 1 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 +H1Index : 2;1;000 3;2;012 4;1;001 4;1;002 5;1;000 N15Index : -C13chemicalShift : 0 57.386 30.547 27.586 42.096 -H1chemicalShift : 3.734 1.861 1.54 1.606 3.141 +C13chemicalShift : 180.0 57.386 30.547 27.586 42.096 +H1chemicalShift : 3.734 1.861 1.54 1.606 3.141 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cytidine-triphosphate.mlInfo b/metabolabpy/nmr/reset_metabolites/Cytidine-triphosphate.mlInfo similarity index 68% rename from metabolabpy/nmr/reset_metabolites/new/Cytidine-triphosphate.mlInfo rename to metabolabpy/nmr/reset_metabolites/Cytidine-triphosphate.mlInfo index 47f97b2..8638777 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Cytidine-triphosphate.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Cytidine-triphosphate.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00019 SMP00045 SMP00046 SMP00477 KEGG : map00240 map00520 CHEBI : 17677 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;2;001 11;1;000 12;1;000 +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 +C13HSQC : 1 1 1 1 1 0 0 0 0 0 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 +C13Intensities : 1 1 1 1 1 0 0 0 0 0 1 1 +H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;2;012 11;1;000 12;1;000 N15Index : -C13chemicalShift : 91.789 76.788 1.847 85.534 67.246 0 0 0 0 0 99.305 144.11 -H1chemicalShift : 5.99 4.326 4.407 4.264 4.264 6.136 7.962 +C13chemicalShift : 91.789 76.788 71.847 85.534 67.246 0 0 0 0 0 99.305 144.11 +H1chemicalShift : 5.99 4.326 4.407 4.264 4.264 6.136 7.962 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cytidine.mlInfo b/metabolabpy/nmr/reset_metabolites/Cytidine.mlInfo similarity index 67% rename from metabolabpy/nmr/reset_metabolites/new/Cytidine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Cytidine.mlInfo index db6de9d..1aa40c1 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Cytidine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Cytidine.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 17562 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 +C13HSQC : 1 1 1 1 1 0 0 0 0 0 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 +C13Intensities : 1 1 1 1 1 0 0 0 0 0 1 1 H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;001 5;1;002 11;1;000 12;1;000 N15Index : -C13chemicalShift : 93.021 76.748 72.002 86.558 63.561 0 0 0 0 0 99.067 144.495 -H1chemicalShift : 5.891 4.299 4.196 4.117 3.811 3.924 6.043 7.827 +C13chemicalShift : 93.021 76.748 72.002 86.558 63.561 0 0 0 0 0 99.067 144.495 +H1chemicalShift : 5.891 4.299 4.196 4.117 3.811 3.924 6.043 7.827 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cytidinemonophosphate(CMP).mlInfo b/metabolabpy/nmr/reset_metabolites/Cytidinemonophosphate(CMP).mlInfo similarity index 70% rename from metabolabpy/nmr/reset_metabolites/new/Cytidinemonophosphate(CMP).mlInfo rename to metabolabpy/nmr/reset_metabolites/Cytidinemonophosphate(CMP).mlInfo index 3371fe7..6286bd6 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Cytidinemonophosphate(CMP).mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Cytidinemonophosphate(CMP).mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP00019 SMP00046 SMP00463 SMP00479 KEGG : map00240 map00562 CHEBI : 17361 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 +C13HSQC : 1 1 1 1 1 0 0 0 0 0 1 1 +CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 +C13Intensities : 1 1 1 1 1 0 0 0 0 0 1 1 H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;001 5;1;002 11;1;000 12;1;000 N15Index : -C13chemicalShift : 91.781 77.141 72.388 86.057 65.593 0 0 0 0 0 99.297 144.449 -H1chemicalShift : 5.991 4.335 4.332 4.233 4.054 3.977 6.126 8.077 +C13chemicalShift : 91.781 77.141 72.388 86.057 65.593 0 0 0 0 0 99.297 144.449 +H1chemicalShift : 5.991 4.335 4.332 4.233 4.054 3.977 6.126 8.077 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cytosine.mlInfo b/metabolabpy/nmr/reset_metabolites/Cytosine.mlInfo similarity index 75% rename from metabolabpy/nmr/reset_metabolites/new/Cytosine.mlInfo rename to metabolabpy/nmr/reset_metabolites/Cytosine.mlInfo index 7e290b0..6c33aa3 100644 --- a/metabolabpy/nmr/reset_metabolites/new/Cytosine.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/Cytosine.mlInfo @@ -13,14 +13,14 @@ SMPDB : SMP0000046 KEGG : map01100 CHEBI : 16040 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 +C13HSQC : 0 0 1 1 +CO_HSQC : 0 0 0 0 +C13Intensities : 0 0 1 1 H1Index : 3;1;000 4;1;000 N15Index : -C13chemicalShift : 0 0 145.8609 97.8135 -H1chemicalShift : 7.4873 5.9643 +C13chemicalShift : 0 0 145.8609 97.8135 +H1chemicalShift : 7.4873 5.9643 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/D-AminoadipicAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/D-AminoadipicAcid.mlInfo similarity index 67% rename from metabolabpy/nmr/reset_metabolites/new/D-AminoadipicAcid.mlInfo rename to metabolabpy/nmr/reset_metabolites/D-AminoadipicAcid.mlInfo index 47214e5..6a7d51b 100644 --- a/metabolabpy/nmr/reset_metabolites/new/D-AminoadipicAcid.mlInfo +++ b/metabolabpy/nmr/reset_metabolites/D-AminoadipicAcid.mlInfo @@ -13,14 +13,14 @@ SMPDB : KEGG : CHEBI : 37023 CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 2;1;000 3;1;001 3;1;002 4;2;001 5;2;001 +C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 +C13HSQC : 0 1 1 1 1 +CO_HSQC : 0 0 0 0 0 +C13Intensities : 0 1 1 1 1 +H1Index : 2;1;000 3;1;001 3;1;002 4;2;012 5;2;012 N15Index : -C13chemicalShift : 0 59.577 28.154 21.116 32.805 -H1chemicalShift : 3.953 2.081 1.768 1.772 2.342 +C13chemicalShift : 180.0 59.577 28.154 21.116 32.805 +H1chemicalShift : 3.953 2.081 1.768 1.772 2.342 N15chemicalShift : jCC : jCH : diff --git a/metabolabpy/nmr/reset_metabolites/new/COL-Alanine.mlInfo b/metabolabpy/nmr/reset_metabolites/new/COL-Alanine.mlInfo deleted file mode 100644 index 6892766..0000000 --- a/metabolabpy/nmr/reset_metabolites/new/COL-Alanine.mlInfo +++ /dev/null @@ -1,28 +0,0 @@ -Name : CO L-Alanine -AltName : alanine -Source : HMDB -IUPAC : (2S)-2-aminopropanoic acid -InChI_Identifier : InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 -InChI_Key : QNAYBMKLOCPYGJ-REOHCLBHSA-N -SMILES : C[C@H](N)C(O)=O -Formula : C3H7NO2 -Mass : 89.0932 -pKa : -HMDB : HMDB00161 -SMPDB : SMP00004 SMP00019 SMP00029 SMP00055 SMP00059 SMP00127 -KEGG : map00250 map00260 map00330 map00450 -CHEBI : 16977 -CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;1;000 1;1;000 -N15Index : -C13chemicalShift : 178.6307 -H1chemicalShift : 3.8128 1.4738 -N15chemicalShift : -jCC : -jCH : -jCN : -jHH : diff --git a/metabolabpy/nmr/reset_metabolites/new/COL-LacticAcid.mlInfo b/metabolabpy/nmr/reset_metabolites/new/COL-LacticAcid.mlInfo deleted file mode 100644 index 4bfa517..0000000 --- a/metabolabpy/nmr/reset_metabolites/new/COL-LacticAcid.mlInfo +++ /dev/null @@ -1,28 +0,0 @@ -Name : CO L-Lactic Acid -AltName : lactate -Source : HMDB -IUPAC : (2S)-2-hydroxypropanoic acid -InChI_Identifier : InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 -InChI_Key : JVTAAEKCZFNVCJ-REOHCLBHSA-N -SMILES : C[C@H](O)C(O)=O -Formula : C3H6O3 -Mass : 90.0779 -pKa : -HMDB : HMDB00190 -SMPDB : SMP00060 SMP00128 -KEGG : map00010 map00620 -CHEBI : 422 -CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;1;000 1;1;000 -N15Index : -C13chemicalShift : 185.3073 -H1chemicalShift : 4.1258 1.3256 -N15chemicalShift : -jCC : -jCH : -jCN : -jHH : diff --git a/metabolabpy/nmr/reset_metabolites/new/Cytidinetriphosphate(CTP).mlInfo b/metabolabpy/nmr/reset_metabolites/new/Cytidinetriphosphate(CTP).mlInfo deleted file mode 100644 index 30cb55d..0000000 --- a/metabolabpy/nmr/reset_metabolites/new/Cytidinetriphosphate(CTP).mlInfo +++ /dev/null @@ -1,28 +0,0 @@ -Name : Cytidinetriphosphate (CTP) -AltName : ctp -Source : HMDB -IUPAC : ({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid -InChI_Identifier : InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 -InChI_Key : PCDQPRRSZKQHHS-XVFCMESISA-N -SMILES : NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O -Formula : C9H16N3O14P3 -Mass : 483.1563 -pKa : -HMDB : HMDB00082 -SMPDB : SMP00019 SMP00045 SMP00046 SMP00477 -KEGG : map00240 map00520 -CHEBI : 17677 -CID : -C13Index : -C13HSQC : -CO_HSQC : -C13Intensities : -H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;000 11;1;000 12;1;000 -N15Index : -C13chemicalShift : 91.789 76.788 72.248 85.534 67.246 0 0 0 0 0 99.305 144.11 -H1chemicalShift : 5.99 4.326 4.407 4.264 4.264 6.136 7.962 -N15chemicalShift : -jCC : -jCH : -jCN : -jHH :