Sample library
Every sample is a real molecule or metal complex whose spin-½ nuclei serve as qubits. Wire 0 of the circuit is the first spin listed, wire 1 the second, and so on. Choose one with #settings NmrSample "key" or from the toolbar of the NMR Analysis tab.
How to read the table
- δ is the chemical shift in ppm from the isotope reference: TMS for ¹H and ¹³C, CFCl₃ for ¹⁹F, 85% H₃PO₄ for ³¹P. Others are on the nuclei page.
- J is the scalar coupling in hertz between the two spins named. Two-qubit gates need a coupling between the wires they touch; the tab flags a gate on an uncoupled pair.
- Shifts and couplings are editable on the tab for the current session, which is how you turn any sample into a what-if experiment. Reset restores the library values.
- A circuit with more wires than the chosen sample has spins moves to the smallest sample that fits, or to the custom sample above ten wires, where the extra wires are traced out.
Samples
| Key | Sample | Spins | Spin, isotope, δ (ppm) | J (Hz) |
|---|---|---|---|---|
carbon_methanol | ¹³C (Methanol) ¹³CH₃OH | 1 | Q0 ¹³C 49.50 | none |
cisplatin | Cisplatin (¹⁹⁵Pt) cis-[Pt(NH₃)₂Cl₂] | 1 | Q0 ¹⁹⁵Pt -2100.00 | none |
dimethylmercury | Dimethylmercury (¹⁹⁹Hg) (CH₃)₂Hg | 1 | Q0 ¹⁹⁹Hg 0.00 | none |
fluorobenzene | ¹⁹F (Fluorobenzene) C₆H₅F | 1 | Q0 ¹⁹F -113.15 | none |
phosphoric_acid | ³¹P (Phosphoric Acid) H₃PO₄ | 1 | Q0 ³¹P 0.00 | none |
proton | ¹H (Chloroform Proton) CHCl₃ | 1 | Q0 ¹H 7.26 | none |
selenomethionine | Selenomethionine (⁷⁷Se) CH₃-⁷⁷Se-CH₂-CH₂-CH(NH₂)-COOH | 1 | Q0 ⁷⁷Se 50.00 | none |
tetramethyllead | Tetramethyllead (²⁰⁷Pb) Pb(CH₃)₄ | 1 | Q0 ²⁰⁷Pb 0.00 | none |
tetramethyltin | Tetramethyltin (¹¹⁹Sn) Sn(CH₃)₄ | 1 | Q0 ¹¹⁹Sn 0.00 | none |
thallium_nitrate | Thallium Nitrate (²⁰⁵Tl) TlNO₃ (aq) | 1 | Q0 ²⁰⁵Tl 0.00 | none |
xenon_gas | Hyperpolarized ¹²⁹Xe ¹²⁹Xe (gas) | 1 | Q0 ¹²⁹Xe 0.00 | none |
chloroform | Chloroform ¹³CHCl₃ ¹³CHCl₃ | 2 | Q0 ¹H 7.26 Q1 ¹³C 77.16 | Q0·Q1 214.0 |
cytosine | Cytosine (2-Qubit) C₄H₅N₃O | 2 | Q0 ¹H 5.87 Q1 ¹H 7.54 | Q0·Q1 7.3 |
dichlorofluoromethane | Dichlorofluoromethane CHCl₂F | 2 | Q0 ¹H 7.47 Q1 ¹⁹F -80.90 | Q0·Q1 53.4 |
difluoromethane | Difluoromethane CH₂F₂ | 2 | Q0 ¹H 5.45 Q1 ¹⁹F -143.40 | Q0·Q1 50.2 |
hexafluorobenzene | Hexafluorobenzene (¹⁹F-¹³C) ¹³C₆F₆ | 2 | Q0 ¹⁹F -162.90 Q1 ¹³C 139.60 | Q0·Q1 251.0 |
hg_carbon | ¹⁹⁹Hg-¹³C Complex (2Q) (¹³CH₃)₂¹⁹⁹Hg | 2 | Q0 ¹⁹⁹Hg 0.00 Q1 ¹³C 23.20 | Q0·Q1 687.4 |
nitrogen_carbon | Acetonitrile ¹³C≡¹⁵N | 2 | Q0 ¹³C 117.70 Q1 ¹⁵N -135.80 | Q0·Q1 17.5 |
pb_proton | ²⁰⁷Pb-¹H Complex (2Q) (CH₃)₄²⁰⁷Pb | 2 | Q0 ²⁰⁷Pb 0.00 Q1 ¹H 0.73 | Q0·Q1 61.4 |
phosphorus_carbon | Trimethyl Phosphite P(O¹³CH₃)₃ | 2 | Q0 ³¹P 140.00 Q1 ¹³C 48.90 | Q0·Q1 10.0 |
pt_phosphine | ¹⁹⁵Pt-³¹P Complex (2Q) cis-[Pt(PMe₃)₂Cl₂] | 2 | Q0 ¹⁹⁵Pt -4200.00 Q1 ³¹P -22.00 | Q0·Q1 3500.0 |
se_proton | ⁷⁷Se-¹H Complex (2Q) C₆H₅⁷⁷SeH | 2 | Q0 ⁷⁷Se 150.00 Q1 ¹H 2.10 | Q0·Q1 45.0 |
sn_carbon | ¹¹⁹Sn-¹³C Complex (2Q) (¹³CH₃)₄¹¹⁹Sn | 2 | Q0 ¹¹⁹Sn 0.00 Q1 ¹³C -9.60 | Q0·Q1 337.8 |
xe_129_proton | ¹²⁹Xe-¹H van der Waals (2Q) ¹²⁹Xe@cryptophane-A | 2 | Q0 ¹²⁹Xe 60.00 Q1 ¹H 4.50 | Q0·Q1 0.5 |
alanine | Alanine (3 ¹³C) CH₃-CH(NH₂)-COOH | 3 | Q0 ¹³C 51.00 Q1 ¹³C 16.80 Q2 ¹³C 176.50 | Q0·Q1 34.9 Q0·Q2 54.0 Q1·Q2 1.2 |
glycine | Glycine (3Q) ¹⁵NH₂-¹³CH₂-COOH | 3 | Q0 ¹H 3.55 Q1 ¹³C 42.00 Q2 ¹⁵N -347.00 | Q0·Q1 141.0 Q1·Q2 11.0 Q0·Q2 -1.5 |
hg_phosphorus_proton | ¹⁹⁹Hg-³¹P-¹H Complex (3Q) [¹⁹⁹Hg(PH₃)₂]²⁺ | 3 | Q0 ¹⁹⁹Hg -1200.00 Q1 ³¹P -95.00 Q2 ¹H 4.50 | Q0·Q1 11000.0 Q1·Q2 350.0 Q0·Q2 150.0 |
pt_phosphine_carbon | ¹⁹⁵Pt-³¹P-¹³C Complex (3Q) [¹⁹⁵Pt(¹³CO)(P(¹³CH₃)₃)Cl₂] | 3 | Q0 ¹⁹⁵Pt -4500.00 Q1 ³¹P 5.00 Q2 ¹³C 175.00 | Q0·Q1 3200.0 Q0·Q2 1200.0 Q1·Q2 8.0 |
sn_fluorine_carbon | ¹¹⁹Sn-¹⁹F-¹³C Complex (3Q) (¹³CH₃)₃¹¹⁹SnF | 3 | Q0 ¹¹⁹Sn 45.00 Q1 ¹⁹F -180.00 Q2 ¹³C -5.00 | Q0·Q1 1850.0 Q0·Q2 380.0 Q1·Q2 3.0 |
trichloroethylene | Trichloroethylene (3Q) H¹³C=¹³CCl₂ | 3 | Q0 ¹H 6.50 Q1 ¹³C 117.00 Q2 ¹³C 121.00 | Q0·Q1 200.0 Q1·Q2 80.0 Q0·Q2 8.0 |
trifluoroacetone | Trifluoroacetone (¹³C₂¹⁹F) CF₃-¹³CO-¹³CH₃ | 3 | Q0 ¹⁹F -75.00 Q1 ¹³C 191.00 Q2 ¹³C 27.00 | Q0·Q1 36.0 Q1·Q2 40.0 Q0·Q2 2.0 |
trifluoroethylene | Iodotrifluoroethylene (SpinQ Triangulum) CF₂=CFI | 3 | Q0 ¹⁹F -89.50 Q1 ¹⁹F -119.60 Q2 ¹⁹F -151.80 | Q0·Q1 75.0 Q0·Q2 33.0 Q1·Q2 118.0 |
crotonic_acid | Crotonic Acid (Shor 4Q) ¹³CH₃-¹³CH=¹³CH-¹³COOH | 4 | Q0 ¹³C 17.90 Q1 ¹³C 122.60 Q2 ¹³C 147.50 Q3 ¹³C 172.00 | Q0·Q1 41.6 Q1·Q2 69.7 Q2·Q3 72.2 Q0·Q2 1.5 Q1·Q3 1.2 Q0·Q3 7.0 |
perfluorobutadiene | Perfluorobutadiene (4 ¹⁹F) CF₂=CF-CF=CF₂ | 4 | Q0 ¹⁹F -82.00 Q1 ¹⁹F -95.00 Q2 ¹⁹F -165.00 Q3 ¹⁹F -175.00 | Q0·Q1 35.0 Q0·Q2 115.0 Q1·Q2 33.0 Q2·Q3 28.0 Q0·Q3 3.0 Q1·Q3 12.0 |
serine | Serine (4Q) HO-¹³CH₂-¹³CH(¹⁵NH₂)-COOH | 4 | Q0 ¹H 3.85 Q1 ¹³C 57.00 Q2 ¹³C 61.50 Q3 ¹⁵N -347.00 | Q0·Q1 142.0 Q1·Q2 37.0 Q1·Q3 11.0 Q0·Q3 -1.2 |
tetrafluoroethane | 1,1,1,2-Tetrafluoroethane (4 ¹⁹F) CF₃-CHF | 4 | Q0 ¹⁹F -72.00 Q1 ¹⁹F -218.00 Q2 ¹⁹F -73.00 Q3 ¹⁹F -74.00 | Q0·Q1 6.5 Q1·Q2 6.3 Q0·Q2 290.0 |
tetramethoxysilane | Tetramethoxysilane (4Q) Si(O¹³CH₃)₄ | 4 | Q0 ²⁹Si -78.00 Q1 ¹³C 50.50 Q2 ¹³C 50.60 Q3 ¹H 3.55 | Q0·Q1 4.5 Q0·Q2 4.5 Q1·Q3 145.0 Q0·Q3 2.0 |
malonic_acid | Diethyl Malonate (5Q) ¹³CH₂(COO¹³CH₃)₂ | 5 | Q0 ¹³C 41.00 Q1 ¹³C 166.00 Q2 ¹³C 167.00 Q3 ¹H 3.30 Q4 ¹H 4.20 | Q0·Q1 55.0 Q0·Q2 56.0 Q0·Q3 130.0 Q1·Q2 2.0 |
pentafluorophenol | Pentafluorophenol (5 ¹⁹F) C₆F₅OH | 5 | Q0 ¹⁹F -163.90 Q1 ¹⁹F -163.90 Q2 ¹⁹F -165.30 Q3 ¹⁹F -165.30 Q4 ¹⁹F -171.00 | Q0·Q1 5.0 Q0·Q2 22.0 Q1·Q3 22.0 Q2·Q4 21.0 Q3·Q4 21.0 Q0·Q4 5.0 Q2·Q3 4.0 |
valine | Valine (5Q) (¹³CH₃)₂-¹³CH-¹³CH(¹⁵NH₂)-COOH | 5 | Q0 ¹H 3.60 Q1 ¹H 2.30 Q2 ¹³C 61.30 Q3 ¹³C 32.10 Q4 ¹⁵N -336.00 | Q0·Q2 140.0 Q1·Q3 125.0 Q2·Q3 35.0 Q2·Q4 10.5 Q0·Q4 -1.5 |
leucine | Leucine (6Q) (¹³CH₃)₂-¹³CH-CH₂-¹³CH(¹⁵NH₂)-COOH | 6 | Q0 ¹H 3.73 Q1 ¹H 1.70 Q2 ¹³C 54.90 Q3 ¹³C 24.80 Q4 ¹³C 23.50 Q5 ¹⁵N -336.50 | Q0·Q2 140.0 Q1·Q3 125.0 Q2·Q5 10.8 Q3·Q4 35.0 Q0·Q5 -1.3 |
tceb | Trans-Crotonic Acid Butyl Ester (6Q) ¹³C₆-labeled trans-crotonic acid butyl ester | 6 | Q0 ¹³C 14.00 Q1 ¹³C 19.00 Q2 ¹³C 30.00 Q3 ¹³C 64.00 Q4 ¹³C 122.00 Q5 ¹³C 166.00 | Q0·Q1 35.0 Q1·Q2 35.0 Q2·Q3 35.0 Q3·Q5 3.0 Q4·Q5 70.0 |
trimethyl_phosphate | Trimethyl Phosphate (6Q) P(O¹³CH₃)₃ | 6 | Q0 ³¹P 2.10 Q1 ¹³C 54.50 Q2 ¹³C 54.60 Q3 ¹³C 54.70 Q4 ¹H 3.75 Q5 ¹H 3.76 | Q0·Q1 6.0 Q0·Q2 6.0 Q0·Q3 6.0 Q1·Q4 145.0 Q2·Q5 145.0 Q0·Q4 10.5 |
adenosine | Adenosine (7Q) Labeled Adenosine-5'-monophosphate | 7 | Q0 ¹H 8.21 Q1 ¹H 8.13 Q2 ¹³C 141.00 Q3 ¹³C 153.00 Q4 ¹⁵N -231.00 Q5 ¹⁵N -225.00 Q6 ³¹P 0.50 | Q0·Q2 215.0 Q1·Q3 205.0 Q2·Q4 12.0 Q3·Q5 15.0 Q0·Q4 5.0 Q1·Q5 5.0 |
glutamine | Glutamine (7Q) H₂N-CO-¹³CH₂-¹³CH₂-¹³CH(¹⁵NH₂)-COOH | 7 | Q0 ¹H 3.75 Q1 ¹H 2.15 Q2 ¹H 2.45 Q3 ¹³C 55.70 Q4 ¹³C 28.80 Q5 ¹³C 32.60 Q6 ¹⁵N -337.00 | Q0·Q3 140.0 Q1·Q4 130.0 Q2·Q5 130.0 Q3·Q4 35.0 Q4·Q5 34.0 Q3·Q6 10.5 Q0·Q6 -1.5 |
perfluoroheptane | Perfluoroheptane CF₃-(CF₂)₅-CF₃ | 7 | Q0 ¹⁹F -81.00 Q1 ¹⁹F -127.00 Q2 ¹⁹F -122.00 Q3 ¹⁹F -123.50 Q4 ¹⁹F -122.50 Q5 ¹⁹F -126.50 Q6 ¹⁹F -81.50 | Q0·Q1 10.0 Q1·Q2 12.0 Q2·Q3 12.0 Q3·Q4 12.0 Q4·Q5 12.0 Q5·Q6 10.0 |
octafluoronaphthalene | Octafluoronaphthalene C₁₀F₈ | 8 | Q0 ¹⁹F -150.00 Q1 ¹⁹F -155.00 Q2 ¹⁹F -160.00 Q3 ¹⁹F -152.00 Q4 ¹⁹F -150.50 Q5 ¹⁹F -155.50 Q6 ¹⁹F -160.50 Q7 ¹⁹F -152.50 | Q0·Q1 58.0 Q1·Q2 20.0 Q2·Q3 58.0 Q4·Q5 58.0 Q5·Q6 20.0 Q6·Q7 58.0 Q0·Q4 5.0 Q3·Q7 5.0 |
tryptophan | Tryptophan (8Q) Labeled L-Tryptophan | 8 | Q0 ¹H 3.98 Q1 ¹H 7.24 Q2 ¹H 7.65 Q3 ¹³C 56.00 Q4 ¹³C 28.00 Q5 ¹³C 126.00 Q6 ¹⁵N -248.00 Q7 ¹⁵N -337.00 | Q0·Q3 140.0 Q1·Q5 180.0 Q3·Q4 35.0 Q3·Q7 10.5 Q5·Q6 15.0 Q1·Q6 5.0 Q0·Q7 -1.5 |
perfluorodecalin | Perfluorodecalin C₁₀F₁₈ (9 distinguishable) | 9 | Q0 ¹⁹F -130.00 Q1 ¹⁹F -138.00 Q2 ¹⁹F -140.00 Q3 ¹⁹F -135.00 Q4 ¹⁹F -142.00 Q5 ¹⁹F -131.00 Q6 ¹⁹F -137.00 Q7 ¹⁹F -141.00 Q8 ¹⁹F -136.00 | Q0·Q1 250.0 Q1·Q2 10.0 Q2·Q3 45.0 Q3·Q4 10.0 Q4·Q5 250.0 Q5·Q6 45.0 Q6·Q7 10.0 Q7·Q8 45.0 |
decafluorobiphenyl | Decafluorobiphenyl C₁₂F₁₀ | 10 | Q0 ¹⁹F -138.00 Q1 ¹⁹F -154.00 Q2 ¹⁹F -162.00 Q3 ¹⁹F -154.50 Q4 ¹⁹F -138.50 Q5 ¹⁹F -139.00 Q6 ¹⁹F -155.00 Q7 ¹⁹F -163.00 Q8 ¹⁹F -155.50 Q9 ¹⁹F -139.50 | Q0·Q1 22.0 Q1·Q2 22.0 Q2·Q3 22.0 Q3·Q4 22.0 Q5·Q6 22.0 Q6·Q7 22.0 Q7·Q8 22.0 Q8·Q9 22.0 Q0·Q5 2.5 Q4·Q9 2.5 |
perfluoroundecanoic | Perfluoroundecanoic Acid CF₃-(CF₂)₉-COOH | 11 | Q0 ¹⁹F -81.00 Q1 ¹⁹F -126.00 Q2 ¹⁹F -122.00 Q3 ¹⁹F -121.50 Q4 ¹⁹F -122.50 Q5 ¹⁹F -123.00 Q6 ¹⁹F -122.80 Q7 ¹⁹F -121.00 Q8 ¹⁹F -123.50 Q9 ¹⁹F -120.00 Q10 ¹⁹F -118.00 | Q0·Q1 10.0 Q1·Q2 12.0 Q2·Q3 12.0 Q3·Q4 12.0 Q4·Q5 12.0 Q5·Q6 12.0 Q6·Q7 12.0 Q7·Q8 12.0 Q8·Q9 12.0 Q9·Q10 10.0 |
dodecafluorohexane | Perfluorohexane CF₃-CF₂-CF₂-CF₂-CF₂-CF₃ | 12 | Q0 ¹⁹F -81.00 Q1 ¹⁹F -81.30 Q2 ¹⁹F -126.00 Q3 ¹⁹F -127.00 Q4 ¹⁹F -122.00 Q5 ¹⁹F -123.00 Q6 ¹⁹F -122.50 Q7 ¹⁹F -123.50 Q8 ¹⁹F -126.50 Q9 ¹⁹F -127.50 Q10 ¹⁹F -81.50 Q11 ¹⁹F -81.80 | Q0·Q1 290.0 Q0·Q2 10.0 Q2·Q3 290.0 Q2·Q4 12.0 Q4·Q5 290.0 Q4·Q6 12.0 Q6·Q7 290.0 Q6·Q8 12.0 Q8·Q9 290.0 Q8·Q10 10.0 Q10·Q11 290.0 |
iron_porphyrin | Iron Porphyrin Fe-Porphyrin | 12 | Q0 ¹H 9.50 Q1 ¹H 9.70 Q2 ¹H 9.60 Q3 ¹H 9.80 Q4 ¹H 8.80 Q5 ¹H 8.90 Q6 ¹H 8.70 Q7 ¹H 8.85 Q8 ¹H 8.75 Q9 ¹H 8.95 Q10 ¹H 8.65 Q11 ¹H 8.92 | Q4·Q5 4.5 Q6·Q7 4.5 Q8·Q9 4.5 Q10·Q11 4.5 |
Custom sample
The custom sample has one proton per wire at 1.5 ppm spacing with a 10 Hz coupling between neighbours. Edit the shifts and couplings on the tab to model your own molecule. Ten spins is the ceiling for the density-matrix view; larger circuits keep the first ten wires.