NMR, SERS and Single-Molecule Conductance data for a set of DPPA bischelated compounds and their precursors. See structures.png for chemical structures.

• NMR data is in Bruker format. Can be opened with any software that can read FIDs. Both commercial software (TopSpin, MestreNova) and open source (Spinworks) alternatives are available.

• Single-Molecule conductance data has been acquired using the STMBJ technique, with bespoke instruments developed in our laboratories.
All compounds measured at 100 uM concentration in mesitylene.
Data is encoded in ASCII, as tab-separated data.

Format is as follows:

SAMPLE# <tab> ELECTRODE POSITION <tab> JUNCTION BIAS <tab> JUNCTION CONDUCTANCE

- electrode position is in nm, referenced to the rupture of the atomic contact @ G = G0, where G0 is the conductance quantum
- junction bias is in Volt
- junction conductance is log(G/G0) where G0 is the conductance quantum.

Labview virtual instruments for data processing and on-the-fly analysis are included in the LabviewVI.zip archive. Labview Runtime can be donwloaded for free from the National Instruments website. Self-contained, pre-compiled executables of the VIs can be provided upon request to the authors.

• SERS data are encoded in ASCII. All metadata (acquisition conditions, column headings, units, etc.) is included in the files.