NMR, Mass Spectrometry, Raman and Single-Molecule Conductance data for a set of Carbodithioate compounds. 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.

- Mass Spec is in XML format - analysed reports also included

- Single-Molecule conductance data has been acquired using the STMBJ technique, with bespoke instruments developed in our laboratories.
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.

- Raman data is available in both Gap mode and SERS. Both are available in proprietary and ASCII format, with metadata & column headings included.

Any further query to skeja@liverpool.ac.uk