Experimental dataset for the manuscript entitled "Molecular Quantum Nanosensors Functioning in Living Cells".

Description of the data and file structure

The compressed archive is organized by figure number. Each folder contains the underlying data used to generate the corresponding figure panels in the manuscript and Supplementary Materials (Figs. 1–5 and Figs. S1–S16).

Recommended structure:

For T1 and T2 measurements, exponential fitting was applied for the estimation of relaxation time. For Rabi measurements cos fitting was applied for the estimation of Rabi frequency.

Abbreviations (used across files):

MQN200 / MQN500: molecular quantum nanosensors particle sizes 200nm / 500nm

Figure-by-figure data contents and variables

Figure 1 — Schematics and extracellular ODMR/pulsed ODMR characterization

• File: Fig1.xlsx
  • Sheet: Fig1D — Example CW-ODMR spectrum (extracellular).
    • Variables (as labeled in sheet):
      • Frequency [Hz]: microwave frequency (Hz).
      • photon counts [cps]: fluorescence photon count rate (cps).
  • Sheet: Fig1E — Summary values (one value per particle/measurement) grouped by sample type.
    • Variables:
      • 200nm ND, 200nm MQN, 500nm ND, 500nm MQN: per-particle summary values (units as used in the sheet).
  • Sheet: Fig1E 200nm ND — CW-ODMR spectra used for the statistics (multiple particles).
    • Variables:
      • Frequency: microwave frequency axis (as labeled).
      • ODMR 1 … ODMR 10: ODMR spectra for each particle/measurement index.
  • Sheet: Fig1E 500nm ND — CW-ODMR spectra used for the statistics (multiple particles).
    • Variables:
      • Frequency: microwave frequency axis (as labeled).
      • ODMR 1 … ODMR 10: ODMR spectra for each particle/measurement index.
  • Sheet: Fig1E 200nm MQN — CW-ODMR spectra used for the statistics (multiple particles).
    • Variables:
      • Frequency: microwave frequency axis (as labeled).
      • ODMR 1 … ODMR 10: ODMR spectra for each particle/measurement index.
  • Sheet: Fig1E 500nm MQN — CW-ODMR spectra used for the statistics (multiple particles).
    • Variables:
      • Frequency: microwave frequency axis (as labeled).
      • ODMR 1 … ODMR 10: ODMR spectra for each particle/measurement index.
  • Sheet: Fig1I — Rabi oscillation trace with fit (extracellular).
    • Variables:
      • Pulse Length [sec]: microwave pulse length (s).
      • data: measured normalized contrast.
      • fit: cosine fit to the Rabi oscillation.
  • Sheet: Fig1J — T1 relaxation decay with fit (extracellular).
    • Variables:
      • Relaxation Time [sec]: waiting time (s).
      • data: measured normalized contrast.
      • fit: exponential fit used to estimate T1.
  • Sheet: Fig1K — T2 (echo) decay with fit (extracellular).
    • Variables:
      • Free Evolution Time [sec]: free-evolution time (s).
      • data: measured normalized contrast.
      • fit: exponential fit used to estimate T2.

Figure 2 — MQNs functioning in living cells (imaging + in-cell ODMR)

• File: Fig2.xlsx
  • Sheet: Fig.2I — In-cell CW-ODMR spectrum (example).
    • Variables:
      • Frequency [Hz]: microwave frequency (Hz).
      • odmr data: ODMR signal (as acquired).
  • Sheet: Fig.2J — In-cell Rabi oscillation with fit.
    • Variables:
      • tau [sec]: pulse length (s).
      • rabi data: measured normalized contrast.
      • rabi fit: cosine fit to the Rabi oscillation.
  • Sheet: Fig.2K — In-cell T1 relaxation decay with fit.
    • Variables:
      • tau [sec]: relaxation time (s).
      • T1 data: measured normalized contrast.
      • T1 fit: exponential fit used to estimate T1.
  • Sheet: Fig.2L — In-cell T2 (echo) decay with fit.
    • Variables:
      • tau [sec]: free-evolution time (s).
      • echo data: measured echo contrast.
      • echo fit: exponential fit used to estimate T2.

Figure 3 — Absolute temperature measurement in living cells (dMQN thermometry)

• File: Fig3.xlsx
  • Sheet: Fig.3A — Example dMQN CW-ODMR spectrum with peak fit.
    • Variables:
      • Frequency [Hz]: microwave frequency (Hz).
      • ODMR data: measured ODMR spectrum (after processing as used for the figure).
      • ODMR peak fit: fitted curve used to extract peak position.
  • Sheet: Fig.3A inset — ODMR spectrum with hyperfine-component fits (inset).
    • Variables:
      • Frequency [Hz]; ODMR data; ODMR peak fit; hyperfine fit 1; hyperfine fit 2; ODMR spectrum from fit results.
  • Sheet: Fig3 B — Temperature-calibration replicates (block-form table).
    • Contents: repeated peak-frequency measurements grouped by temperature (°C) with adjacent average-frequency columns.
    • Variables (as labeled inside the table blocks):
      • Frequency [MHz]: extracted ODMR peak frequency for each replicate.
      • (adjacent column): average frequency for that temperature block (MHz).
  • Sheet: Fig3 C — Temperature-calibration summary table.
    • Variables (as labeled):
      • temp: temperature (°C).
      • Avg. Frequency [MHz]: average ODMR peak frequency (MHz).
      • Frequency [MHz] (per temperature columns): individual replicate peak frequencies (MHz).
  • Sheet: Fig.3D — Additional CW-ODMR spectrum with peak fit (as used in Fig. 3D).
    • Variables: Frequency [Hz]; ODMR data; ODMR peak fit.
  • Sheet: Fig3 E — Intracellular temperature-dependent peak-frequency replicates (block-form table).
    • Contents: repeated peak-frequency measurements grouped by temperature (°C) with adjacent average-frequency columns (as arranged in the sheet).
    • Variables: Frequency [MHz]; ODMR peak fit.
  • Sheet: Fig3 F — Intracellular temperature summary (temperature, average frequency, and replicate frequencies).
    • Variables (as labeled):
      • temperature: temperature (°C).
      • Average Frequency [MHz]: average ODMR peak frequency (MHz).
      • Frequency [MHz] (per temperature columns): individual replicate peak frequencies (MHz).
  • Sheet: Fig3 E F H I data — Underlying raw ODMR sweeps grouped by temperature/condition (block-form).
    • Variables (within each block, as labeled): Frequency [Hz]; CPS (counts per second).
  • Sheet: Fig3 G — Nanodiamond thermometry comparison summary (two temperature conditions).
    • Variables
      • temperature: temperature (°C).
      • Average Frequency [MHz]: average ODMR peak frequency (MHz).
      • Frequency [MHz] (per temperature columns).
  • Sheet: Fig3 G data — Underlying nanodiamond ODMR sweeps for Fig3G (block-form).
    • Variables (within each block, as labeled): Frequency [Hz]; CPS.
  • Sheet: Fig3 H — Medium temperature readings for two temperature conditions (columns labeled by temperature).
    • Variables: temperature (°C) per condition (as calculated from ODMR frequency).
  • Sheet: Fig3 I — Time-series of intracellular temperature estimates across multiple spots (with errors).
    • Variables:
      • time: time point/index (as labeled).
      • spot 1 … spot 4: temperature estimate per spot from ODMR spectrum (°C).
      • error/error.1 …: associated uncertainty from ODMR fit(°C).

Figure 4 — Absolute temperature sensing inside nuclei (organelle targeting/microinjection)

• File: Fig4.xlsx
  • Sheet: Fig4 C — CW-ODMR sweep data used for panel C (no header row in sheet).
    • Variables: three columns as stored in the sheet (frequency/signal data as used for the figure).
  • Sheet: Fig4 D — Intranuclear spot temperatures over time (summary).
    • Variables:
      • (first column): time point (min; 10, 20, 60 as stored).
      • spot 1 / spot 2 / spot 3: temperature estimate (°C).
      • error: associated uncertainty (°C).
  • Sheet: Fig4 D data — Raw CW-ODMR sweeps for Fig4D grouped by time point and spot (block-form).
    • Variables (within each block, as labeled): Frequency [Hz]; CPS.
  • Sheet: Fig4 E — Cell-to-cell temperature distributions (summary; paired temp/error columns).
    • Variables (as labeled): temp; error (repeated across multiple spot columns).
  • Sheet: Fig4 E data — Raw CW-ODMR sweeps grouped by cell and spot (block-form).
    • Variables (within each block, as labeled): Frequency [Hz]; CPS.

Figure 5 — External spin detection (radicals) in cytoplasm and nucleus

• File: Fig5.xlsx
  • Sheet: Fig5 B — Summary of fit-derived relaxation values vs TEMPOL concentration.
    • Variables:
      • 10uM, 100uM, 1mM: per-replicate fit-derived values for each concentration (units as used in the sheet).
  • Sheet: Fig5 B data — Underlying decay traces for Fig5B (multiple replicates; block-form).
    • Variables (within each block, as labeled): tau [sec]; intensity.
  • Sheet: Fig5 C — Summary of fit-derived relaxation values including TEMPOL(−) control and TEMPOL conditions.
    • Variables: TEMPOL (−), 100uM, 1mM (per-replicate fit-derived values; units as used in sheet).
  • Sheet: Fig5 C data — Underlying decay traces for Fig5C (multiple replicates; block-form).
    • Variables (within each block, as labeled): tau [sec]; intensity.
  • Sheet: Fig5 E — Summary values before/after H2O2 treatment (paired columns).
    • Variables: Before H2O2; After H2O2 (per-replicate values; units as used in sheet).
  • Sheet: Fig5 E data — Underlying decay traces for Fig5E (block-form).
    • Variables (within each block, as labeled in sheet): tau [sec]; intensity.
  • Sheet: Fig5 F — Summary values before/after H2O2 treatment (paired columns).
    • Variables: Before H2O2; After H2O2 (per-replicate values; units as used in sheet).
  • Sheet: Fig5 F data — Underlying decay traces for Fig5F (block-form).
    • Variables (within each block, as labeled in sheet): tau [sec]; intensity.
  • Sheet: Fig5 H — Summary values before/after H2O2 treatment (paired columns).
    • Variables: Before H2O2; After H2O2 (per-replicate values; units as used in sheet).
  • Sheet: Fig5 H data — Underlying decay traces for Fig5H (block-form).
    • Variables (within each block, as labeled in sheet): tau [sec]; intensity.
  • Sheet: Fig5 I — Summary values before/after H2O2 treatment (paired columns).
    • Variables: Before H2O2; After H2O2 (per-replicate values; units as used in sheet).
  • Sheet: Fig5 I data — Underlying decay traces for Fig5I (block-form).
    • Variables (within each block, as labeled in sheet): tau [sec]; intensity.

Supplementary Figures (S1–S16)

Figure S1 — Confocal scan and ODMR measurement of p-terphenyl particles

• File: FigS1.xlsx
  • Sheet: FigS1 B — CW-ODMR spectrum of p-terphenyl (TP-only control).
    • Variables (as labeled in sheet):
      • Frequency: microwave frequency.
      • ODMR signal: ODMR intensity/counts (as acquired).

Figure S2 — Statistical analysis of CW-ODMR contrast

• File: FigS2.xlsx
  • Sheet: FigS2 — Summary table of CW-ODMR contrast values (one value per particle/spot).
    • Variables:
      • 200nm ND, 200nm MQN, 500nm ND, 500nm MQN: CW-ODMR contrast (%) for each sample type.
  • Sheet: FigS2 200nm ND / FigS2 500nm ND / FigS2 200nm MQN / FigS2 500nm MQN — CW-ODMR spectra used for the statistics (multiple particles).
    • Variables:
      • Frequency: microwave frequency (as labeled).
      • ODMR 1 … ODMR 10: ODMR spectra (intensity/contrast) for each particle/measurement index.

Figure S3 — Statistical analysis of pulsed ODMR measurements (Rabi, T1, T2)

• File: FigS3.xlsx
  • Panel A (Rabi)
    • Sheet: FigS3 A — Summary of fit-derived Rabi contrast (grouped by sample type).
      • Variables: 200nm ND, 200nm MQN, 500nm ND, 500nm MQN (Rabi contrast per particle/measurement).
    • Sheet: FigS3 A 200nm MQN / FigS3 A 500nm MQN / FigS3 A 200nm ND / FigS3 A 500nm ND — Rabi oscillation traces (multiple particles).
      • Variables:
        • Pulse length: microwave pulse length (as labeled).
        • rabi 1 … rabi 10: normalized contrast vs pulse length.
  • Panel B (T1)
    • Sheet: FigS3 B — Summary of fit-derived T1 values (grouped by sample type).
      • Variables: 200nm ND, 200nm MQN, 500nm ND, 500nm MQN (T1 per particle/measurement).
    • Sheet: FigS3 B 200nm MQN / FigS3 B 500nm MQN / FigS3 B 200nm ND / FigS3 B 500nm ND — T1 decay traces (multiple particles).
      • Variables:
        • Relaxation Time [sec]: evolution/wait time.
        • T1 1 … / T1 1 data 1 … : normalized contrast vs time (labels as in sheet).
  • Panel C (T2)
    • Sheet: FigS3 C — Summary of fit-derived T2 values (grouped by sample type).
      • Variables: 200nm ND, 200nm MQN, 500nm ND, 500nm MQN (T2 per particle/measurement).
    • Sheet: FigS3 C 200nm MQN / FigS3 C 500nm MQN / FigS3 C 200nm ND / FigS3 C 500nm ND — T2 decay traces (multiple particles).
      • Variables:
        • Free Evolution Time [sec]: free-evolution time.
        • T2 1 … / T2 1 data 1 … : normalized contrast vs time (labels as in sheet).

Figure S6 — Photon-count time traces and Allan deviation (intracellular dMQN)

• File: FigS6.xlsx
  • Sheet: FigS6 A — Fluorescence photon-count time trace.
    • Variables:
      • time [s]: time (s).
      • photon counts per second [cps]: photon count rate (cps).
  • Sheet: FigS6 B — Power spectral density (PSD) analysis of relative intensity fluctuations.
    • Variables:
      • frequency [Hz]: frequency (Hz).
      • PSD data [arb. Units/Hz]: PSD of measured data.
      • PSD total [arb. Units/Hz]: total PSD model/fit.
      • PSD white [arb. Units/Hz]: white-noise component.
      • PSD 1/f [arb. Units/Hz]: 1/f noise component.

Figure S7 — Microwave-power dependence of intracellular Rabi

• File: FigS7.xlsx
  • Sheet: FigS7 — Intracellular Rabi oscillations at different microwave powers with fit curves.
    • Variables:
      • Pulse Length [s]: pulse length (as labeled).
      • rabi35dbm [normalized contrast], 35dbm fit [normalized contrast]: data and fit at 35 dBm.
      • rabi30dbm [normalized contrast], 30dbm fit [normalized contrast]: data and fit at 30 dBm.

Figure S8 — MALDI-TOF-MS (MQN vs dMQN; deuteration quantification)

• File: FigS8.xlsx
  • Sheet: Fig.S8 A H-MQN — MALDI spectrum for H-MQN.
    • Variables: m/z; intensity [a.u.].
  • Sheet: Fig.S8 B D-MQN — MALDI spectrum for D-MQN.
    • Variables: m/z; intensity [a.u.].

Figure S9 — Absolute temperature-related measurements under different solution conditions

• File: FigS9.xlsx
  • Sheet: FigS9 — Per-particle ODMR peak frequency under different solution conditions (summary).
    • Variables:
      • Particle number: particle/spot index.
      • NaCl / TEMPOL / pH4 / BSA 10%: condition labels (as shown).
      • Frequency [MHz]: ODMR peak frequency (MHz) for each condition.
  • Sheet: FigS9 data — Raw ODMR sweeps grouped by condition.
    • Variables (within each condition block, as labeled):
      • Frequency [Hz]: microwave frequency (Hz).
      • CPS: fluorescence intensity (counts per second).

Figure S10 — Minimal detection analysis using CW-ODMR (Allan deviation-based)

• File: FigS10.xlsx
  • Sheet: FigS10 — Allan deviation–based sensitivity summary.
    • Variables:
      • tau_s: averaging time τ (s).
      • delta_B_uT: minimal detectable magnetic field (µT).
      • fit tau ^{-1/2: τ}(-1/2) fit/reference scaling (as labeled).
  • Sheet: FigS10 data — Underlying CW-ODMR time-series/sweeps used for Allan analysis.
    • Variables:
      • time_s: time (s).
      • sweep_index: sweep number.
      • freq_index: index of frequency point within each sweep.
      • freq_MHz: microwave frequency (MHz).
      • intensity [cps]: fluorescence intensity (cps).

Figure S11 — DLS size distribution (aqueous dispersion)

• File: FigS11.xlsx
  • Sheet: FigS11 — DLS size distribution.
    • Variables:
      • Diameter [nm]: hydrodynamic diameter (nm).
      • Number percent [%]: number-weighted percentage (%).

Figure S12 — Characterization of MQNs (SEM, UV–Vis, transient absorption kinetics)
Normalization was performed by normalizing each trace to its highest intensity.

• File: FigS12.xlsx
  • Sheet: FigS12 C normalized — UV–Vis absorption spectra (normalized).
    • Variables: wavelength [nm]; 200nmMQN; 500nmMQN; Bulk p-doped p-terphenyl (normalized absorbance [a.u.]).
  • Sheet: FigS12 C unnormalized — UV–Vis absorption spectra (unnormalized).
    • Variables: wavelength [nm]; 200nmMQN; 500nmMQN; Bulk p-doped p-terphenyl (absorbance [a.u.]).
  • Sheet: FigS12 D normalized — Transient absorption kinetics (normalized).
    • Variables: Time / µs; 200MQN; 500MQN (signal [a.u.]).
  • Sheet: FigS12 D unnormalized — Transient absorption kinetics (unnormalized).
    • Variables: Time / µs; 200MQN; 500MQN (signal [a.u.]).

Figure S13 — Size distribution histogram derived from SEM images

• File: FigS13.xlsx
  • Sheet: FigS13A — Particle diameters extracted from SEM analysis (dataset A).
    • Variables: Diameter [nm] (one entry per particle).
  • Sheet: FigS13B — Particle diameters extracted from SEM analysis (dataset B).
    • Variables: Diameter [nm] (one entry per particle).

Figure S14 — Fluorescence lifetime measurements
Normalization was performed by normalizing each trace to its highest intensity.

• File: FigS14.xlsx
  • Sheet: FigS14 normalized — Fluorescence lifetime decay traces (normalized).
    • Variables (paired columns per trace, as labeled):
      • Time [ns]: time (ns).
      • Fluorescence [a.u.]: fluorescence intensity (a.u.).
  • Sheet: FigS14 unnormalized — Fluorescence lifetime decay traces (unnormalized).
    • Variables: same structure/labels as above.

Figure S15 — Time-resolved ESR decay (MQN200)

• File: FigS15.xlsx
  • Sheet: FigS15 A analyzed spectra — Field-swept spectrum used for panel A.
    • Variables (as labeled in sheet):
      • Magnetic field [mT]: magnetic field axis.
      • Ems. | Abs.: trESR signal intensity (a.u.).
  • Sheet: FigS15 A fitting — Fit curve corresponding to panel A.
    • Variables:
      • Magnetic field [mT]: magnetic field axis (same units as above).
      • Ems. | Abs.: fitted trESR spectrum (a.u.).
  • Sheet: FigS15 A trESR raw — Raw time traces acquired at multiple magnetic-field points (used to build panel A).
    • Variables:
      • time [s]: acquisition time (s).
      • … mT: raw trESR signal trace for each field point (column headers include the corresponding magnetic field in mT).
  • Sheet: FigS15 B — Time-domain trESR decay traces shown in panel B.
    • Variables:
      • Time [µs]: time axis (µs).
      • Neg. | Pos.: trESR signal for negative/positive field positions (a.u.).

Figure S16 — Nanodiamond ODMR peak fitting / D-value estimation (Lorentzian fit)

• File: FigS16.xlsx
  • Sheet: FigS16 — ODMR spectrum and peak fitting components.
    • Variables:
      • Frequency [Hz]: microwave frequency (as labeled).
      • odmr data contrast [a.u.]: measured ODMR contrast.
      • peak fit 1 [a.u.], peak fit 2 [a.u.]: fitted peak components.
      • odmr spectrum from fits [a.u.]: reconstructed spectrum from fitted components.