Selected Cell
Cell:
Value:
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SNSR
D.SIM
D.IMG
D.SNSR
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| UID | Name | Scientist | Formula | Vendor | Protocol | Parent | CASNumber | Type | Lab | Notes |
| CHM-250304SWA-1 | Iron(III) Chloride | Zhewen Guo | FeCl3 | Sigma-Aldrich | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | ||||
| CHM-250304SWA-2 | Potassium Ferricyanide | Zhewen Guo | K3[Fe(CN)6] | Sigma-Aldrich | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | ||||
| CHM-250304SWA-3 | 3-Aminophenylboronic Acid (APBA) | Zhewen Guo | C6H8BNO2 | Sigma-Aldrich | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | ||||
| CHM-250304SWA-4 | Pyrrole | Zhewen Guo | C4H5N | Sigma-Aldrich | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | ||||
| CHM-250304SWA-5 | PBS | Zhewen Guo | ThermoFisher | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | PBS, 10x, pH = 7.4 | ||||
| CHM-230224SWA-18 | NDMA | Haosheng Feng | (CH3)2N2O | 62-75-9 | N-nitrosamine | Swager | ||||
| CHM-250304SWA-6 | Gold Screen Printed Electrodes | Zhewen Guo | BASi | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | (AC1.W1.RS 2mm, Gold working, Silver Reference) | ||||
| CHM-250304SWA-7 | ITO (Indium tin oxide) Electrode | Zhewen Guo | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Swager | ||||||
| CHM-250304SWA-8 | Prussian Blue | Zhewen Guo | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | CHM-250304SWA-1; CHM-250304SWA-2 | Swager | |||||
| CHM-250304SWA-9 | NDMA-Pyrrole | Zhewen Guo | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | CHM-230224SWA-18; CHM-250304SWA-4 | Swager | |||||
| CHM-250304SWA-10 | NDMA-APBA | Zhewen Guo | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | CHM-230224SWA-18; CHM-250304SWA-5 | Swager | |||||
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| UID | Name | Scientist | Parent | Lab | Protocol | Type | |||
| SNSR-250304SWA-1 | Gold SPE MIP Sensor | Zhewen Guo | CHM-250304SWA-9; CHM-250304SWA-10; CHM-250304SWA-6 | Swager | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Gold SPE Electrode | |||
| SNSR-250304SWA-2 | ITO-PB-MIP Sensor | Zhewen Guo | CHM-250304SWA-9; CHM-250304SWA-10; CHM-250304SWA-7 | Swager | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | Indium Tin Oxide Electrode | |||
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| UID | File_PrimaryData | Link_PrimaryData | Checksum_PrimaryData | Scientist | Software | Type | Parent | MolecularStructure | Protocol | TotalEnergy | TotalEnergyUnits | HOMOEnergy | HOMOEnergyUnits | LUMOEnergy | LUMOEnergyUnits | Charge | Multiplicity | LevelofTheory | BasisSet |
| D.SIM-250304SWA-1 | 2p1.out | https://zenodo.org/records/14968746/files/2p1.out?download=1 | b47574dd3f1258216628ef6414793dec | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-9 | https://zenodo.org/records/14968746/files/2p1.png?download=1 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -474.662444428 | Hartree | 4.39191 | eV | 4.50274 | eV | 0 | 1 | P OPT B3LYP/6-31G* EM=GD3 | 6-31G* |
| D.SIM-250304SWA-2 | 3p.out | https://zenodo.org/records/14968746/files/3p.out?download=1 | 22dc74a6fc428b4f46fe0122d46a4f42 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-3; CHM-250304SWA-4; CHM-230224SWA-18 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -938.323775869 | Hartree | 4.49962 | eV | 4.7447 | eV | 0 | 1 | P OPT B3LYP/6-31G(D) EM=GD3 | 6-31G(D) | |
| D.SIM-250304SWA-3 | NDMA.out | https://zenodo.org/records/14968746/files/NDMA.out?download=1 | abba56870c91d53b3ac5cff7b697a4b9 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-230224SWA-18 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -264.478809664 | Hartree | 4.21183 | eV | 4.34341 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* | |
| D.SIM-250304SWA-4 | P1-G.out | https://zenodo.org/records/14968746/files/P1-G.out?download=1 | 27bcde083a220990820cbcb8cdccf4b9 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://zenodo.org/records/14968746/files/P1-G.png?download=1 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -728.127446279 | Hartree | 4.45831 | eV | 4.7528 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* |
| D.SIM-250304SWA-5 | P1.out | https://zenodo.org/records/14968746/files/P1.out?download=1 | a591559abcf639de19b8ff96a5e60338 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.215202919299 | Hartree | 0.25907 | eV | 0.26096 | eV | 0 | 1 | OPT PM6 | ||
| D.SIM-250304SWA-6 | P2-G.out | https://zenodo.org/records/14968746/files/P2-G.out?download=1 | d78aff10b67fe02a457bf23eda9e8458 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -728.127186313 | Hartree | 4.4477 | eV | 4.73842 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* | |
| D.SIM-250304SWA-7 | P2.out | https://zenodo.org/records/14968746/files/P2.out?download=1 | a3b0ba82366ec775ecab43f2537d0c7e | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.211198693936 | Hartree | 0.2622 | eV | 0.26758 | eV | 0 | 1 | OPT PM6 G09DEFAULTS | ||
| D.SIM-250304SWA-8 | P3.out | https://zenodo.org/records/14968746/files/P3.out?download=1 | 22144379d16d8882f6f7f6e5590be78f | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.216255705774 | Hartree | 0.25158 | eV | 0.25352 | eV | 0 | 1 | OPT PM6 G09DEFAULTS | ||
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