BUSCADOR RECOLECTA

We present 3 analysis codes used for data analysis in the article "Transition-path times of molecular shuttles under mechanical equilibrium show symmetry", DOI: 10.26434/chemrxiv-2024-w3twb - Baseline_correction.m This code substracts a polynomial baseline from extension vs time traces acquired at a constant force by optical tweezers. It returns a .dat file containing the corrected trace (without baseline and centered) that can be used to perform LTFT analysis and extract DeltaG following Bier-Astumian formalism. - LTFT_analysis.m This code finds the distribution of transit times between two user-defined boundaries (a and b), and includes an statistical analysis that evaluates the differences between symmetric paths a-->b and b-->a, and asseses the significance of the differences. - deltaG_BierAstumian.m This code calculates transition probabilities P[a→b,Δt], P[b→a,Δt], their ratio and resulting ΔG (Bier-Astumian relation) for user-defined values of a and b. A test data file (test_trace.dat) is included to test the codes.

STM images, STS data, XAS/XMCD/XMD data, The software to open the STP files is WSxM.

Fid of NMR structures can be analyzed with MestReNova software. MS-ESI and FT-IR data can be seen with a pdf reader or with OriginPro software. X-Ray Structures (.cif) can be analyzed through Mercury software. Elemental Analysis can be seen with a pdf reader.

Files can be opened with any film visualisation programme, such as VLC Media Player.

Data_Fig 4-6 y S4 Data Fig. 3, Formats: For Figure 3 A-C, OriginPro statistical analysis software is required. For Figures 4 -6 and S4 Microsoft Excel software is required.

IMDEA Nanociencia STM laboratories

(i) Multiplet calculations for DPBP+Dy and DPBP+Er; (ii) Point charges for multiplet calculations for DPBP+Dy and DPBP+Er; (iii) STM images for DPBP+Dy and DPBP+Er; (iv) STS data for DPBP+Dy and DPBP+Er; (v) XAS, XMCD and XLD data for DPBP+Dy and DPBP+Er

Description of methods used for collection/generation of data: 2D x-ray scattering patterns were recorded using area detectors: Dectris Pilatus 1M 3S (SAXS) and a Rayonix LX255-HS (WAXS) Methods for processing the data: data reduction was performed using by using Pyton procedures (PyFy) Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Standards and calibration information, if appropriate: calibration files for WAXS and SAXS measurements included Environmental/experimental conditions: a setup including a microfluidic cell was implemented at the BL11 NCD-SWEET beamline of the ALBA synchrotron, File list: Calibrants Figure 1 Figure 2 Figure 3 Relationship between files: Each file contains the data and information used to generate the corresponding figures, including raw data and Pyton procedures employed for data reduction Formats and version Autodesk Fusion 360 files (.f3d): Autodesk Fusion 360 2.0.20476 x86_64 (Older versions will work). Stereolithography files (.stl): Can be opened with any 3D design programs (e.g. Windows’ Visor 3D, Blender…). Image files (.tif, .jpg): Any image reader programs should open these files (Authors recommend ImageJ-Fiji for .tif files). Data files (.txt, .dat): Can be seen with Origin, Excel or Notepad. Scattering data files (.edf): Specific X-ray Scattering programs (e.g. Fit2D) or Python scripts can read these files. Python scripts files (.py): Python: Anaconda Distribution – Spyder IDE 5.5.1 – Python 3.11.9 Specific Libraries: - Numpy 1.26.4 - Pandas 2.1.4 - Seaborn 0.13.2 - Matplotlib 3.8.0 - Os - Fabio 2024.4.0 - Scikit-learn 1.5.0