Datasets:

jablonkagroup
/

sfm-experimental-data

smiles string	spectra_y list	[#7]#[#6][#6][#6X3] int8	[cX3H1]([nX3H0])[nX2H0] int8	[#7][#6][#6][#6][#6]#[#7] int8	[CX2H0](#[NX1H0])[CX4H2] int8	[#6X3H1][#7X3H0] int8	[#7][#6H1][#7] int8	[cX3H1]([nX3H1])[cX3H0] int8	[#7][#6][#7] int8	[#7H][#6X3H1] int8	[#6X3][#7X3][#6X3] int8	[#6X3][#7][#6X3] int8	[#6]1[#6][#6][#6][#7]1 int8	[#7][#6X3H0][#6X3H1] int8	[#7][#6H0][#6H1] int8	[#6]#[#7] int8	[#7X3H0] int8	[#7][#6][#6][#6X3] int8	[#7][#6][#6][#6][#7] int8	[#6H1r5][#7] int8	[#7][#6][#6X3] int8	[#7X3H1] int8	[CX2H0](#[CX2H1])[cX3H0] int8	[cX3H0]([cX3H1])([cX3H0])[OX2H1] int8	[cX3H0][cX3H1][cX3H1][cX3H0] int8	[#8]=[#6H][#6X3][#6X3H] int8	[cX3H0]([cX3H1])([cX3H0])[CX4H2] int8	[CX3H0](=[CX3H1])([CX4H2])[CX2H0] int8	[CX3H0](=[OX1H0])([CX4H2])[CX3H1] int8	[CX4H2][CX4H2][CX4H2][CX4H2] int8	CCC=CC#C int8	[CX2H0](#[CX2H1])[CX2H0] int8	[#6X2][#6X2]#[#6X2] int8	[CX2H0][CX4H2][#6X3H0] int8	[#6]1[#6][#6][#6][#6]=[#6]1 int8	[#6]1[#6][#6][#6][#6][#6]1 int8	[OX1H0]=[CX3H0][CX2H0]#[CX2H1] int8	[CX2H0](#[CX2H1])[CX3H0] int8	O=[cX3] int8	[OX2H][cX3]:[c] int8	[#6X3H1][#6X3H1][#6X3H0][#6X3H1] int8	[cX3H1]([cX3H0])[cX3H0] int8	[#6]1[#6][#6][#6][#6][#6][#6]1 int8	[cH]cO int8	[cX3H1]([cX3H1])[cX3H1] int8	[cX3H1]([cX3H1])[cX3H0] int8	[cH][cH] int8	[cH] int8	[#6X3][#6X3][#6X3][#6X3] int8	O=[#6][#6][#6X3] int8	[CX4H2]([CX4H2])[CX4H0] int8	[#6]1[#6][#6][#6][#6]1 int8	[CX2H0](#[CX2H1])[CX4H1] int8	[OX1H0]=[CX3H0][CX3H1]=[CX3H0] int8	[#8]=[#6H0][#6H1] int8	[CX3H1](=[CX3H0])[CX3H0] int8	O=[CX3H0][CX4H2][CX4H2] int8	[OX1H0]=[CX3H0]([#6])[CX4H2] int8	[CX4H2]([CX4H2])[CX3H0] int8	[CX4H2]CC=O int8	[CX4H2]([CX4H2])[CX4H2] int8	[#6X2][#6X4H1] int8	O=C[CX3H] int8	O=[#6][#6]=[#6X3] int8	[CX3H1](=O)[#6] int8	[#6X3H1]=[#6X3H0] int8	[CX2H0](#[CX2H1])[CX4H0] int8	[#6H2][#6][#6X2] int8	[#6X3H1][#6X3H0] int8	[#6X3][#6X3] int8	[#6H1][#6H1] int8	CCC=CCC int8	CCCC=CC int8	CCCCC=C int8	[#8][#6][#6][#6X3] int8	[CX4H2][CX3]=C int8	[CHX3](=C)C int8	[CX3](=[OX1])O int8	[#8]=[#6][#8] int8	[CX4H2][CX3]=O int8	[CX3](=[OX1])C int8	[#8][#6H0][#6H1] int8	CCCCCC int8	[OX2H1] int8	[#6H2][#6X2] int8	CCCCC#C int8	[CX2H1]#[CX2H0] int8	[$([CX2]#C)] int8	[CX4H2][CX4H2] int8	[CX4H2]([#6])[#6] int8	[#6H1] int8
C#C	[4.5507515977760704e-8,4.4721293335214796e-8,4.462167524366123e-8,4.507477058268705e-8,4.51460877570(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1
C#CC#C	[3.917225654959111e-8,3.9066296864120886e-8,3.9028481779723734e-8,3.9617081171172686e-8,4.0278454349(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1
C#CC(=O)Oc1ccccc1	[2.1812014949773584e-7,2.1833706398410868e-7,2.1753341172825458e-7,2.1885857393044716e-7,2.166758719(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	1	0	0	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1
C#CC(c1ccccc1)C(C#C)c1ccccc1	[4.5730388364972896e-7,4.5890286060057406e-7,4.5828485895071935e-7,4.601774321599805e-7,4.5891806621(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1
C#CC1(n2cnc3ccccc3c2=O)CCCCC1	[7.56804240609199e-7,7.502768539779936e-7,7.471314233953308e-7,7.500130436710606e-7,7.45837610338639(...TRUNCATED)	0	1	0	0	1	1	0	1	0	1	1	0	1	1	0	1	1	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	1	1	1	1	1
C#Cc1c(C#C)c(C#C)c(C#C)c(C#C)c1C#C	[3.0414707197223834e-8,3.149584415496065e-8,3.046193342015613e-8,3.056615227592374e-8,3.054501362953(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1
C#Cc1cc(C(=O)c2ccccc2)ccc1O	[3.5556502098188503e-7,3.544234914443223e-7,3.534461825438484e-7,3.536565031936334e-7,3.537872430570(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	1	1	0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1
C#Cc1cccc2[nH]cc(CC#N)c12	[1.9653991500945267e-7,1.975474646087605e-7,1.9795339767370024e-7,2.0014186929984135e-7,1.9755511004(...TRUNCATED)	1	0	1	1	0	0	1	0	1	1	1	1	1	1	1	0	1	0	1	1	1	1	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	1	0	1	1
C#Cc1cc(C=O)c2cccccc1-2	[5.078916274214862e-7,5.034859213992604e-7,5.02870250329579e-7,5.013376380702539e-7,5.00045587159547(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	1	1	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1
C#CC1=CC(=O)CCC1	[3.2263795901599224e-7,3.213505124222138e-7,3.254594389545673e-7,3.235058727568685e-7,3.258241179082(...TRUNCATED)	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	0	1	1	0	1	0	1	1	1	0	1	1	1	0	1	1	0	0	1	1	0	1	0	0	1	1	1	1	1	1

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Spectral Properties Dataset

Molecular spectra paired with computed structural properties relevant to each spectral type.

Subsets

cnmr: 13C NMR spectra with carbon environment properties
hnmr: 1H NMR spectra with hydrogen environment properties
ir: IR spectra with functional group properties
uv: UV-Vis spectra with chromophore/conjugation properties
ms: Mass spectra with fragmentation-relevant properties

Column Standardization

All subsets use spectra_y as the intensity/spectrum column name for consistency.

Usage

from datasets import load_dataset

# Load a specific subset
uv = load_dataset("jablonkagroup/sfm-experimental-data", "uv")
cnmr = load_dataset("jablonkagroup/sfm-experimental-data", "cnmr")
ir = load_dataset("jablonkagroup/sfm-experimental-data", "ir")
hnmr = load_dataset("jablonkagroup/sfm-experimental-data", "hnmr")
ms = load_dataset("jablonkagroup/sfm-experimental-data", "ms")

# Access train split
train_data = uv["train"]

Properties

Each subset contains SMILES, spectral data (spectra_y), and properties directly relevant to that spectral technique.

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