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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,6 +1,14 @@ | ||
| # SphingolipidsID.jl | ||
|
|
||
| [](https://github.com/yufongpeng/SphingolipidsID.jl/actions/workflows/CI.yml?query=branch%3Amain) | ||
| [](https://codecov.io/gh/yufongpeng/SphingolipidsID.jl) | ||
| |Examples|CI status|Coverage| | ||
| |:-----------:|:-------:|:------:| | ||
| |[![][example-img]][example-url]| [![][ci-img]][ci-url]| [![][codecov-img]][codecov-url]| | ||
|
|
||
| [example-img]: https://img.shields.io/badge/docs-examples-brightgreen?logo=julia | ||
| [example-url]: https://yufongpeng.github.io/SphingolipidsID.jl/docs/notebook.jl.html | ||
| [ci-img]: https://github.com/yufongpeng/SphingolipidsID.jl/actions/workflows/CI.yml/badge.svg?branch=main | ||
| [ci-url]: https://github.com/yufongpeng/SphingolipidsID.jl/actions/workflows/CI.yml?query=branch%3Amain | ||
| [codecov-img]: https://codecov.io/gh/yufongpeng/SphingolipidsID.jl/branch/main/graph/badge.svg | ||
| [codecov-url]: https://codecov.io/gh/yufongpeng/SphingolipidsID.jl | ||
|
|
||
| Automatic identify sphingolipids through Precursor Ion Scans(PreIS) and Multiple Reaction Monitoring(MRM). |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,26 +1,26 @@ | ||
| [M+H]+,Protonation() | ||
| [M+H-H2O]+,ProtonationNLH2O() | ||
| [M+H-2H2O]+,ProtonationNL2H2O() | ||
| [M+H-3H2O]+,ProtonationNL3H2O() | ||
| [M+2H]2+,DiProtonation() | ||
| [M+3H]3+,TriProtonation() | ||
| [M+NH4]+,AddNH4() | ||
| [M+H+NH4]+,AddHNH4() | ||
| [M+2NH4]2+,Add2NH4() | ||
| [M+Na]+,Sodization() | ||
| [M+Na+H]2+,SodizationProtonation() | ||
| [M+2Na]2+,DiSodization() | ||
| [M-H]-,Deprotonation() | ||
| [M-H-H2O]-,DeprotonationNLH2O() | ||
| [M-2H]2-,DiDeprotonation() | ||
| [M-3H]3-,TriDeprotonation() | ||
| [M+CH3COO]-,AddOAc() | ||
| [M+HCOO]-,AddHCOO() | ||
| [M-CH2O]-,LossCH2O() | ||
| [M+O]-,AddO() | ||
| [M+C2H2O]-,AddC2H2O() | ||
| [M-CH8NO]-,LossCH8NO() | ||
| [M-C2H8NO]-,LossC2H8NO() | ||
| [M+C3H5NO]-,AddC3H5NO() | ||
| [M+C2H5NO]-,AddC2H5NO() | ||
| [M-CH3]-,LossCH3() | ||
| [M+H]+,Protonation | ||
| [M+H-H2O]+,ProtonationNLH2O | ||
| [M+H-2H2O]+,ProtonationNL2H2O | ||
| [M+H-3H2O]+,ProtonationNL3H2O | ||
| [M+2H]2+,DiProtonation | ||
| [M+3H]3+,TriProtonation | ||
| [M+NH4]+,AddNH4 | ||
| [M+H+NH4]+,AddHNH4 | ||
| [M+2NH4]2+,Add2NH4 | ||
| [M+Na]+,Sodization | ||
| [M+Na+H]2+,SodizationProtonation | ||
| [M+2Na]2+,DiSodization | ||
| [M-H]-,Deprotonation | ||
| [M-H-H2O]-,DeprotonationNLH2O | ||
| [M-2H]2-,DiDeprotonation | ||
| [M-3H]3-,TriDeprotonation | ||
| [M+CH3COO]-,AddOAc | ||
| [M+HCOO]-,AddHCOO | ||
| [M-CH2O]-,LossCH2O | ||
| [M+O]-,AddO | ||
| [M+C2H2O]-,AddC2H2O | ||
| [M-CH8NO]-,LossCH8NO | ||
| [M-C2H8NO]-,LossC2H8NO | ||
| [M+C3H5NO]-,AddC3H5NO | ||
| [M+C2H5NO]-,AddC2H5NO | ||
| [M-CH3]-,LossCH3 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,164 +1,164 @@ | ||
| ms1,adduct1,ms2,adduct2,eV, | ||
| "Cer ",1,LCB,0,35, | ||
| Cer,1,LCB,0,35, | ||
| CerP,1,LCB,0,, | ||
| SM,1,LCB,0,55, | ||
| "HexCer ",1,LCB,0,45, | ||
| "SHexCer ",1,LCB,0,50, | ||
| "Hex2Cer ",1,LCB,0,55, | ||
| "SHexHexCer ",1,LCB,0,60,* | ||
| "Hex3Cer ",1,LCB,0,65,* | ||
| "HexNAc_Hex2Cer ",1,LCB,0,70,* | ||
| "HexNAc_Hex3Cer ",1,LCB,0,80,* | ||
| "Hex_HexNAc_Hex2Cer ",1,LCB,0,80,* | ||
| "GM3 ",1,LCB,0,80, | ||
| "GM2 ",1,LCB,0,80, | ||
| "GM1 ",1,LCB,0,80, | ||
| "GM1 ",5,LCB,0,55, | ||
| "GD3 ",5,LCB,0,55, | ||
| "GD2 ",5,LCB,0,60,* | ||
| "GD1 ",5,LCB,0,65, | ||
| "GT3 ",5,LCB,0,65,* | ||
| "GT2 ",5,LCB,0,70,* | ||
| "GT1 ",5,LCB,0,75, | ||
| "GQ1 ",5,LCB,0,80, | ||
| "GP1 ",5,LCB,0,80, | ||
| "Hex2Cer ",1,Cer,2,, | ||
| "Hex3Cer ",1,Cer,2,, | ||
| HexCer,1,LCB,0,45, | ||
| SHexCer,1,LCB,0,50, | ||
| Hex2Cer,1,LCB,0,55, | ||
| SHexHexCer,1,LCB,0,60,* | ||
| Hex3Cer,1,LCB,0,65,* | ||
| HexNAc_Hex2Cer,1,LCB,0,70,* | ||
| HexNAc_Hex3Cer,1,LCB,0,80,* | ||
| Hex_HexNAc_Hex2Cer,1,LCB,0,80,* | ||
| GM3,1,LCB,0,80, | ||
| GM2,1,LCB,0,80, | ||
| GM1,1,LCB,0,80, | ||
| GM1,5,LCB,0,55, | ||
| GD3,5,LCB,0,55, | ||
| GD2,5,LCB,0,60,* | ||
| GD1,5,LCB,0,65, | ||
| GT3,5,LCB,0,65,* | ||
| GT2,5,LCB,0,70,* | ||
| GT1,5,LCB,0,75, | ||
| GQ1,5,LCB,0,80, | ||
| GP1,5,LCB,0,80, | ||
| Hex2Cer,1,Cer,2,, | ||
| Hex3Cer,1,Cer,2,, | ||
| GM4,1,Cer,2,, | ||
| "GM3 ",1,Cer,2,, | ||
| "HexNAc_Hex3Cer ",1,Hex3Cer,1,, | ||
| "HexNAc_Hex2Cer ",1,HexNAc,2,, | ||
| "HexNAc_Hex3Cer ",1,HexNAc_Hex,2,10,* | ||
| "Hex_HexNAc_Hex2Cer ",1,HexNAc_Hex,2,10,* | ||
| "GM3 ",1,NeuAc,3,50, | ||
| "GM2 ",1,NeuAc,3,60, | ||
| "GM1 ",1,NeuAc,3,70, | ||
| "GM1 ",5,NeuAc,3,20, | ||
| "GD3 ",5,NeuAc,3,20, | ||
| "GD2 ",5,NeuAc,3,25, | ||
| "GD1 ",5,NeuAc,3,30, | ||
| "GT3 ",5,NeuAc,3,30,* | ||
| "GT2 ",5,NeuAc,3,35,* | ||
| "GT1 ",5,NeuAc,3,40, | ||
| "GQ1 ",5,NeuAc,3,50, | ||
| "GP1 ",5,NeuAc,3,60,* | ||
| "GM3 ",1,NeuAc,2,30, | ||
| "GM2 ",1,NeuAc,2,40, | ||
| "GM1 ",1,NeuAc,2,50, | ||
| "GM1 ",5,NeuAc,2,10, | ||
| "GD3 ",5,NeuAc,2,10, | ||
| "GD2 ",5,NeuAc,2,12,* | ||
| "GD1 ",5,NeuAc,2,15, | ||
| "GT3 ",5,NeuAc,2,10,* | ||
| "GT2 ",5,NeuAc,2,15,* | ||
| "GT1 ",5,NeuAc,2,20, | ||
| "GQ1 ",5,NeuAc,2,30, | ||
| "GP1 ",5,NeuAc,2,40,* | ||
| "GM2 ",1,HexNAc,2,50, | ||
| "GM1 ",1,HexNAc_Hex,2,35, | ||
| "GM1 ",5,HexNAc_Hex,2,10, | ||
| "GD1 ",5,HexNAc_Hex,2,15, | ||
| "GT1 ",5,HexNAc_Hex,2,20, | ||
| "GQ1 ",5,HexNAc_Hex,2,25, | ||
| "GM1 ",1,HexNAc_Hex_NeuAc,2,20, | ||
| "GM1 ",5,HexNAc_Hex_NeuAc,2,5, | ||
| "GD1 ",5,HexNAc_Hex_NeuAc,2,10, | ||
| "GT1 ",5,HexNAc_Hex_NeuAc,2,15, | ||
| "GQ1 ",5,HexNAc_Hex_NeuAc,2,20, | ||
| "GD1 ",5,HexNAc_Hex_NeuAc_NeuAc,2,7, | ||
| "GT1 ",5,HexNAc_Hex_NeuAc_NeuAc,2,12, | ||
| "GQ1 ",5,HexNAc_Hex_NeuAc_NeuAc,2,17, | ||
| "GP1 ",5,HexNAc_Hex_NeuAc_NeuAc,2,22,* | ||
| "GD1 ",5,HexNAc_NeuAc,2,20, | ||
| "GT1 ",5,HexNAc_NeuAc,2,25, | ||
| "GQ1 ",5,HexNAc_NeuAc,2,30, | ||
| "GP1 ",5,HexNAc_NeuAc,2,35,* | ||
| "GD1 ",5,HexNAc_NeuAc_NeuAc,2,10,* | ||
| "GT1 ",5,HexNAc_NeuAc_NeuAc,2,15, | ||
| "GQ1 ",5,HexNAc_NeuAc_NeuAc,2,20, | ||
| "GP1 ",5,HexNAc_NeuAc_NeuAc,2,25,* | ||
| GM3,1,Cer,2,, | ||
| HexNAc_Hex3Cer,1,Hex3Cer,1,, | ||
| HexNAc_Hex2Cer,1,HexNAc,2,, | ||
| HexNAc_Hex3Cer,1,HexNAc_Hex,2,10,* | ||
| Hex_HexNAc_Hex2Cer,1,HexNAc_Hex,2,10,* | ||
| GM3,1,NeuAc,3,50, | ||
| GM2,1,NeuAc,3,60, | ||
| GM1,1,NeuAc,3,70, | ||
| GM1,5,NeuAc,3,20, | ||
| GD3,5,NeuAc,3,20, | ||
| GD2,5,NeuAc,3,25, | ||
| GD1,5,NeuAc,3,30, | ||
| GT3,5,NeuAc,3,30,* | ||
| GT2,5,NeuAc,3,35,* | ||
| GT1,5,NeuAc,3,40, | ||
| GQ1,5,NeuAc,3,50, | ||
| GP1,5,NeuAc,3,60,* | ||
| GM3,1,NeuAc,2,30, | ||
| GM2,1,NeuAc,2,40, | ||
| GM1,1,NeuAc,2,50, | ||
| GM1,5,NeuAc,2,10, | ||
| GD3,5,NeuAc,2,10, | ||
| GD2,5,NeuAc,2,12,* | ||
| GD1,5,NeuAc,2,15, | ||
| GT3,5,NeuAc,2,10,* | ||
| GT2,5,NeuAc,2,15,* | ||
| GT1,5,NeuAc,2,20, | ||
| GQ1,5,NeuAc,2,30, | ||
| GP1,5,NeuAc,2,40,* | ||
| GM2,1,HexNAc,2,50, | ||
| GM1,1,HexNAc_Hex,2,35, | ||
| GM1,5,HexNAc_Hex,2,10, | ||
| GD1,5,HexNAc_Hex,2,15, | ||
| GT1,5,HexNAc_Hex,2,20, | ||
| GQ1,5,HexNAc_Hex,2,25, | ||
| GM1,1,HexNAc_Hex_NeuAc,2,20, | ||
| GM1,5,HexNAc_Hex_NeuAc,2,5, | ||
| GD1,5,HexNAc_Hex_NeuAc,2,10, | ||
| GT1,5,HexNAc_Hex_NeuAc,2,15, | ||
| GQ1,5,HexNAc_Hex_NeuAc,2,20, | ||
| GD1,5,HexNAc_Hex_NeuAc_NeuAc,2,7, | ||
| GT1,5,HexNAc_Hex_NeuAc_NeuAc,2,12, | ||
| GQ1,5,HexNAc_Hex_NeuAc_NeuAc,2,17, | ||
| GP1,5,HexNAc_Hex_NeuAc_NeuAc,2,22,* | ||
| GD1,5,HexNAc_NeuAc,2,20, | ||
| GT1,5,HexNAc_NeuAc,2,25, | ||
| GQ1,5,HexNAc_NeuAc,2,30, | ||
| GP1,5,HexNAc_NeuAc,2,35,* | ||
| GD1,5,HexNAc_NeuAc_NeuAc,2,10,* | ||
| GT1,5,HexNAc_NeuAc_NeuAc,2,15, | ||
| GQ1,5,HexNAc_NeuAc_NeuAc,2,20, | ||
| GP1,5,HexNAc_NeuAc_NeuAc,2,25,* | ||
| SM,1,PhosphoCholine,1,55,* | ||
| "Cer ",17,ACYL,19,60, | ||
| "HexCer ",17,ACYL,19,75, | ||
| "Hex2Cer ",17,ACYL,19,80, | ||
| "Hex3Cer ",17,ACYL,19,80, | ||
| "Cer ",17,ACYL,20,60, | ||
| "HexCer ",17,ACYL,20,75, | ||
| "Hex2Cer ",17,ACYL,20,80, | ||
| "Hex3Cer ",17,ACYL,20,80, | ||
| "Cer ",17,ACYL,25,40, | ||
| "HexCer ",17,ACYL,25,50, | ||
| "Hex2Cer ",17,ACYL,25,60, | ||
| "Hex3Cer ",17,ACYL,25,70, | ||
| "Cer ",17,ACYL,24,40, | ||
| "HexCer ",17,ACYL,24,50, | ||
| "Hex2Cer ",17,ACYL,24,60, | ||
| "Hex3Cer ",17,ACYL,24,70, | ||
| "Cer ",17,LCB,22,40, | ||
| "HexCer ",17,LCB,22,50, | ||
| "Hex2Cer ",17,LCB,22,60, | ||
| "Hex3Cer ",17,LCB,22,70, | ||
| "Cer ",17,LCB,23,50, | ||
| "HexCer ",17,LCB,23,60, | ||
| "Hex2Cer ",17,LCB,23,70, | ||
| "Hex3Cer ",17,LCB,23,80, | ||
| "Cer ",17,LCB,21,30, | ||
| "HexCer ",17,LCB,21,40, | ||
| "Hex2Cer ",17,LCB,21,50, | ||
| "Hex3Cer ",17,LCB,21,60, | ||
| "Cer ",18,ACYL,19,60, | ||
| "HexCer ",18,ACYL,19,75, | ||
| "Hex2Cer ",18,ACYL,19,80, | ||
| "Hex3Cer ",18,ACYL,19,80, | ||
| "Cer ",18,ACYL,20,60, | ||
| "HexCer ",18,ACYL,20,75, | ||
| "Hex2Cer ",18,ACYL,20,80, | ||
| "Hex3Cer ",18,ACYL,20,80, | ||
| "Cer ",18,ACYL,25,40, | ||
| "HexCer ",18,ACYL,25,50, | ||
| "Hex2Cer ",18,ACYL,25,60, | ||
| "Hex3Cer ",18,ACYL,25,70, | ||
| "Cer ",18,ACYL,24,40, | ||
| "HexCer ",18,ACYL,24,50, | ||
| "Hex2Cer ",18,ACYL,24,60, | ||
| "Hex3Cer ",18,ACYL,24,70, | ||
| "Cer ",18,LCB,22,40, | ||
| "HexCer ",18,LCB,22,50, | ||
| "Hex2Cer ",18,LCB,22,60, | ||
| "Hex3Cer ",18,LCB,22,70, | ||
| "Cer ",18,LCB,23,50, | ||
| "HexCer ",18,LCB,23,60, | ||
| "Hex2Cer ",18,LCB,23,70, | ||
| "Hex3Cer ",18,LCB,23,80, | ||
| "Cer ",18,LCB,21,30, | ||
| "HexCer ",18,LCB,21,40, | ||
| "Hex2Cer ",18,LCB,21,50, | ||
| "Hex3Cer ",18,LCB,21,60, | ||
| "GM3 ",13,NeuAc,14,, | ||
| "GM2 ",13,NeuAc,14,, | ||
| "GM1 ",13,NeuAc,14,70,* | ||
| "GM1 ",15,NeuAc,14,50,* | ||
| "GD3 ",15,NeuAc,14,, | ||
| "GD2 ",15,NeuAc,14,, | ||
| "GD1 ",15,NeuAc,14,40,* | ||
| "GT3 ",15,NeuAc,14,, | ||
| "GT2 ",15,NeuAc,14,, | ||
| "GT1 ",15,NeuAc,14,30,* | ||
| "GQ1 ",15,NeuAc,14,60,* | ||
| "GQ1 ",16,NeuAc,14,20,* | ||
| "GP1 ",15,NeuAc,14,, | ||
| "GM3 ",13,NeuAc_NeuAc,14,, | ||
| "GM2 ",13,NeuAc_NeuAc,14,, | ||
| "GM1 ",13,NeuAc_NeuAc,14,, | ||
| "GD3 ",15,NeuAc_NeuAc,14,, | ||
| "GD2 ",15,NeuAc_NeuAc,14,, | ||
| "GD1 ",15,NeuAc_NeuAc,14,30,* | ||
| "GT3 ",15,NeuAc_NeuAc,14,, | ||
| "GT2 ",15,NeuAc_NeuAc,14,, | ||
| "GT1 ",15,NeuAc_NeuAc,14,20,* | ||
| "GQ1 ",15,NeuAc_NeuAc,14,30,* | ||
| "GQ1 ",16,NeuAc_NeuAc,14,10,* | ||
| "GP1 ",15,NeuAc_NeuAc,14,, | ||
| Cer,17,ACYL,19,60, | ||
| HexCer,17,ACYL,19,75, | ||
| Hex2Cer,17,ACYL,19,80, | ||
| Hex3Cer,17,ACYL,19,80, | ||
| Cer,17,ACYL,20,60, | ||
| HexCer,17,ACYL,20,75, | ||
| Hex2Cer,17,ACYL,20,80, | ||
| Hex3Cer,17,ACYL,20,80, | ||
| Cer,17,ACYL,25,40, | ||
| HexCer,17,ACYL,25,50, | ||
| Hex2Cer,17,ACYL,25,60, | ||
| Hex3Cer,17,ACYL,25,70, | ||
| Cer,17,ACYL,24,40, | ||
| HexCer,17,ACYL,24,50, | ||
| Hex2Cer,17,ACYL,24,60, | ||
| Hex3Cer,17,ACYL,24,70, | ||
| Cer,17,LCB,22,40, | ||
| HexCer,17,LCB,22,50, | ||
| Hex2Cer,17,LCB,22,60, | ||
| Hex3Cer,17,LCB,22,70, | ||
| Cer,17,LCB,23,50, | ||
| HexCer,17,LCB,23,60, | ||
| Hex2Cer,17,LCB,23,70, | ||
| Hex3Cer,17,LCB,23,80, | ||
| Cer,17,LCB,21,30, | ||
| HexCer,17,LCB,21,40, | ||
| Hex2Cer,17,LCB,21,50, | ||
| Hex3Cer,17,LCB,21,60, | ||
| Cer,18,ACYL,19,60, | ||
| HexCer,18,ACYL,19,75, | ||
| Hex2Cer,18,ACYL,19,80, | ||
| Hex3Cer,18,ACYL,19,80, | ||
| Cer,18,ACYL,20,60, | ||
| HexCer,18,ACYL,20,75, | ||
| Hex2Cer,18,ACYL,20,80, | ||
| Hex3Cer,18,ACYL,20,80, | ||
| Cer,18,ACYL,25,40, | ||
| HexCer,18,ACYL,25,50, | ||
| Hex2Cer,18,ACYL,25,60, | ||
| Hex3Cer,18,ACYL,25,70, | ||
| Cer,18,ACYL,24,40, | ||
| HexCer,18,ACYL,24,50, | ||
| Hex2Cer,18,ACYL,24,60, | ||
| Hex3Cer,18,ACYL,24,70, | ||
| Cer,18,LCB,22,40, | ||
| HexCer,18,LCB,22,50, | ||
| Hex2Cer,18,LCB,22,60, | ||
| Hex3Cer,18,LCB,22,70, | ||
| Cer,18,LCB,23,50, | ||
| HexCer,18,LCB,23,60, | ||
| Hex2Cer,18,LCB,23,70, | ||
| Hex3Cer,18,LCB,23,80, | ||
| Cer,18,LCB,21,30, | ||
| HexCer,18,LCB,21,40, | ||
| Hex2Cer,18,LCB,21,50, | ||
| Hex3Cer,18,LCB,21,60, | ||
| GM3,13,NeuAc,14,, | ||
| GM2,13,NeuAc,14,, | ||
| GM1,13,NeuAc,14,70,* | ||
| GM1,15,NeuAc,14,50,* | ||
| GD3,15,NeuAc,14,, | ||
| GD2,15,NeuAc,14,, | ||
| GD1,15,NeuAc,14,40,* | ||
| GT3,15,NeuAc,14,, | ||
| GT2,15,NeuAc,14,, | ||
| GT1,15,NeuAc,14,30,* | ||
| GQ1,15,NeuAc,14,60,* | ||
| GQ1,16,NeuAc,14,20,* | ||
| GP1,15,NeuAc,14,, | ||
| GM3,13,NeuAc_NeuAc,14,, | ||
| GM2,13,NeuAc_NeuAc,14,, | ||
| GM1,13,NeuAc_NeuAc,14,, | ||
| GD3,15,NeuAc_NeuAc,14,, | ||
| GD2,15,NeuAc_NeuAc,14,, | ||
| GD1,15,NeuAc_NeuAc,14,30,* | ||
| GT3,15,NeuAc_NeuAc,14,, | ||
| GT2,15,NeuAc_NeuAc,14,, | ||
| GT1,15,NeuAc_NeuAc,14,20,* | ||
| GQ1,15,NeuAc_NeuAc,14,30,* | ||
| GQ1,16,NeuAc_NeuAc,14,10,* | ||
| GP1,15,NeuAc_NeuAc,14,, | ||
| SM,17,PhosphoCholine,26,55,* | ||
| SM,18,PhosphoCholine,26,55, | ||
| SM,26,PhosphoCholine,26,55,* |
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