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In this work, we explained the spin order transfer pathways in the SABRE process by conducting several SABRE experiments and performing spin dynamics simulations.\n\n# Data\n\nThe experimental and computational data is found in three different compressed archives:\n\n- experimental_data.zip\n- quantum_chemistry.zip\n- simulation_data_and_code.zip\n\n## Experimental data\n\nThis folder contains the output files from the spectrometers.\n\nThe following abbreviations are used in the folder names:\n\n- 1H = Proton experiments\n- 19F = Fluorine experiments\n- mFP = 3-monofluoropyridine\n- dFP = 3,5-difluoropyridine\n\n### Build-up\n\nFolder named \"buildup\" contains the build-up time experiments where the bubbling time was varied between experiments.\nThese experiments were measured on a SpinSolve spectrometer.\n\nExample: 230322-130444 Proton (8 mT bubbling 2s). This experiment contains 1H spectrum after 2 seconds of SABRE-hyperpolarization at 8 mT field.\n\n### Exchange\n\nFolder named \"exchange\" contains the experiments that were used to determine the dissociation rate of the 3-fluoropyridine SABRE complex. These experiments were performed on a Bruker spectrometer.\n\nContains:\n\n- 20 - 1H spectrum\n- 21 - 19F spectrum\n- 22 - Inversion recovery of 1H\n- 23 - Inversion recovery of 19F\n- 24 - Selective inversion-recovery (3-fluoropyridine in solution inverted)\n- 25 - Selective inversion-recovery (3-fluoropyridine at axial position in complex inverted)\n- 26 - Selective inversion-recovery (3-fluoropyridine at equatorial position in complex inverted)\n- 27 - Selective inversion-recovery (3-fluoropyridine in solution inverted), additional data points\n- 28 - Selective inversion-recovery (3-fluoropyridine at axial position in complex inverted), additional data points\n- 29 - Selective inversion recovery (3-fluoropyridine at equatorial position in complex inverted), additional data points\n\n### Field dependence\n\nFolder named \"fielddep\" contains the SABRE experiments where the polarization transfer field was varied. These experiments were measured on a SpinSolve spectrometer.\n\nExample: 230315-132300 Proton (0 µT). SABRE experiment performed at 0 µT.\n\n### OPSY\n\nFolder named \"opsy\" contains the Only Parahydrogen SpectroscopY experiments performed on a SABRE hyperpolarized sample at different magnetic fields. These experiments were performed on a SpinSolve spectrometer.\n\nExample: 240604-121335 OPSYd (1 µT). Sample SABRE-hyperpolarized at 1 µT and measured with OPSYd\n\n### Relaxation\n\nFolder named \"relaxation\" contains the SABRE experiments where relaxation times were studied. The sample was hyperpolarized and left for relaxation at varying magnetic fields for different durations. These experiments were performed on a SpinSolve spectrometer.\n\nExample: 230316-110628 Proton (8 mT relax 2s). Hyperpolarized sample is left at field of 8 mT for 2 seconds before acquisition.\n\n### Spectra\n\nFolder named \"spectra\" contains high-resolution spectra of a 3,5-difluoropyridine sample measured at high field. These experiments were measured on a Bruker spectrometer.\n\nContains:\n\n- 46 - 1H spectrum\n- 47 - 19F spectrum\n\n### Thermal\n\nFolder named \"thermal\" contains thermal equilibrium references (for calculating the absolute polarization levels of the SABRE-hyperpolarized samples). These experiments were performed on a SpinSolve spectrometer.\n\nExample: 230405-085443 Proton (thermal 12x conc). Thermal equilibrium 1H signal of the sample at 12-times higher concentration compared to the SABRE samples.\n\n## Quantum chemistry\n\nThe quantum chemistry folder includes Turbomole input and output files of the calculation of NMR parameters for the SABRE complexes with mono- and difluoropyridine ligands, as well as for the ligands themselves.\n\n## Simulation data and code\n\nSimulated magnetizations have been arranged into several .csv files which are named using a consistent naming scheme.\n\nAn example: mFP_2L_14s(4)_IC_SRSK_30ps.csv\n\nThe abbreviations are explained as follows:\n\nMolecule:\n\n- mFP = monofluoropyridine\n- dFP = difluoropyridine\n\nNumber of ligands:\n\n- 1L = 1 equatorial ligand\n- 2L = 2 equatorial ligands\n\nSpin system size:\n\n- 6s = 6 spins\n- 7s = 7 spins\n- 8s = 8 spins\n- 12s = 12 spins\n- 14s = 14 spins\n\nBasis set size:\n\n- (4) = 4 spin order\n- (6) = 6 spin order\n- (7) = 7 spin order\n- (8) = 8 spin order\n\nInteractions:\n\n- IC = incoherent interactions\n- SRSK = scalar relaxation of the second kind\n\nCorrelation time:\n\n- 10ps = 10 picoseconds\n- 30ps = 30 picoseconds\n- 100ps = 100 picoseconds\n\nIn addition, certain 14-spin simulations have a tag \"thermalized\" or \"not_thermalized\", which refer to the thermalization of the relaxation superoperator. Two files have a tag \"lig1\" or \"lig2\". These contain the polarization levels of the individual ligands.\n\nWithin each .csv file, the data columns have been labeled as such:\n\nFor monofluoropyridine:\n\n- B(T) = polarization transfer field in units of Tesla\n- F = average polarization of fluorines F3 and F4\n- H = sum of the individual proton polarizations: H5/6 + H7/8 + H9/10 + H11/12\n- N = average polarization of the nitrogens N13 and N14\n- Fz-Hz = sum of the heteronuclear two-spin order terms\n- Hz-Hz = sum of the homonuclear two-spin order terms\n- H5/6 = average polarization of protons H5 and H6\n- H7/8 = average polarization of protons H7 and H8\n- H9/10 = average polarization of protons H9 and H10\n- H11/12 = average polarization of protons H11 and H12\n- Fz-H5/6z = average of the heteronuclear two-spin order terms F3z-H5z and F4z-H6z\n- Fz-H7/8z = average of the heteronuclear two-spin order terms F3z-H7z and F4z-H8z\n- Fz-H9/10z = average of the heteronuclear two-spin order terms F3z-H9z and F4z-H10z\n- Fz-H11/12z = average of the heteronuclear two-spin order terms F3z-H11z and F4z-H12z\n- H5/6z-H7/8z = average of the homonuclear two-spin order terms H5z-H7z and H6z-H8z\n- H5/6z-H9/10z = average of the homonuclear two-spin order terms H5z-H9z and H6z-H10z\n- H5/6z-H11/12z = average of the homonuclear two-spin order terms H5z-H11z and H6z-H12z\n- H7/8z-H9/10z = average of the homonuclear two-spin order terms H7z-H9z and H8z-H10z\n- H7/8z-H11/12z = average of the homonuclear two-spin order terms H7z-H11z and H8z-H12z\n- H9/10z-H11/12z = average of the homonuclear two-spin order terms H9z-H11z and H10z-H12z\n\nFor difluoropyridine:\n- B(T) = polarization transfer field in units of Tesla\n- F = sum of the individual fluorine polarizations: F3/4 + F5/6\n- H = sum of the individual proton polarizations: H7/8 + H9/10 + H11/12\n- N = average polarization of the nitrogens N13 and N14\n- Fz-Hz = sum of the heteronuclear two-spin order terms\n- Hz-Hz = sum of the homonuclear two-spin order terms\n- Fz-Fz = average of the homonuclear two-spin order terms F3z-F5z and F4z-F6z\n- H7/8 + H11/12 = sum of the individual protons polarizations: H7/8 + H11/12\n- H9/H10 = average polarization of the protons H9 and H10\n- F3/4z-H7/8z + F5/6z-H11/12z = sum of the averages of the heteronuclear two-spin order terms (F3z-H7z and F4z-H8z) + (F5z-H11z and F6z-H12z)\n- F3/4z-H9/10z + F5/6z-H9/10z = sum of the averages of the heteronuclear two-spin order terms (F3z-H9z and F4z-H10z) + (F5z-H9z and F6z-H10z)\n- F3/4z-H11/12z + F5/6z-H7/8z = sum of the averages of the heteronuclear two-spin order terms (F3z-H11z and F4z-H12z) + (F5z-H7z and F6z-H8z)\n- H7/8z-H9/10z + H9/10z-H11/12z = sum of the averages of the heteronuclear two-spin order terms (H7z-H9z and H8z-H10z) + (H9z-H11z and H10z-H12z)\n- H7/8z-H11/12z = average of the homonuclear two-spin order terms H7z-H11z and H8z-H12z"
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"fi": "Aineisto koostuu kirjoituksista, joissa vastaajat kertovat kokemuksistaan liittyen eron jälkeiseen vuoroasumiseen ja lasten kulujen jakamiseen. Aineisto on kerätty alun perin pro gradu -tutkielmaan, jonka aiheena oli vuoroasuvan lapsen asumisjärjestelyt ja vuoroasumisen kustannusten jakautuminen. Kirjoituskutsussa vastaajia pyydettiin kirjoittamaan omin sanoin ja vapaamuotoisesti oman perheen vuoroasumiskäytännöistä. Vastauksessaan kirjoittajan toivottiin kuitenkin huomioivan keruukutsussa annetut kirjoittamista ohjaavat apukysymykset. Apukysymyksissä kysyttiin, miten vuoroasuvan lapsen asuminen on perheessä järjestetty, millä tavalla lapsiin liittyviä kustannuksia on perheessä jaettu sekä miten lapsen mielipide on huomioitu vuoroasumisjärjestelyssä. Vastaajia pyydettiin kertomaan kirjoituksessaan myös lasten iät sekä nimiä mainitsematta sen, keitä kotitaloudessasi asuu. Taustatietona kysyttiin ikäryhmää ja sukupuolta. Aineistosta on tehty html-versio, jonka hakemiston avulla kirjoituksia on helppo selata"
},
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"vanhemmuus",
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"vuoroasuminen",
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"parent-child relationship",
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"fi": "Aineisto koostuu sijaishuoltopaikoista karanneiden kirjoituksista. Aineisto on kerätty alun perin pro gradu -tutkielmaan. Aineisto kerättiin kirjoituskutsulla, jossa vastaajia pyydettiin muistelemaan omaan \"hatkaamiseen\" liittyviä kokemuksia. Vastaajat saivat kirjoittaa haluamallaan tavalla. Sai kirjoittaa esimerkiksi laajemman elämää ja hatkaamista kuvaavan tekstin, tai kuvata jotain tiettyä hatkaamiseen liittyvää tilannetta tai tapahtumaa. Kirjoittamisen avuksi kirjoituskutsussa annettiin muutama apukysymys. Apukysymyksissä kysyttiin esimerkiksi sitä, millaisia hatkareissut olivat, millaista elämä sijaishuoltopaikassa oli, ja millaisia tunteita vastaaja hatkareissunsa aikana tunsi. Taustatietona kysyttiin vastaajan sukupuolta, ikäryhmää, sijaishuoltopaikan tyyppiä, sekä ikää, jolloin vastaaja hatkasi ensimmäisen kerran."
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"fi": "Työolobarometrit selvittävät suomalaisen työelämän laatua ja työolojen muutosta palkansaajien näkökulmasta. Työolobarometrien sisältö on pysynyt pääosin samanlaisena eri vuosina. Vuonna 2021 kyselylomaketta, kohdejoukkoa ja keruumenetelmää muutettiin. Aluksi vastaajalta kysyttiin nykyisen työpaikan henkilöstön määrästä, pääasiallisesta työnteon paikasta sekä kuulumisesta ammattiliittoon ja työttömyyskassaan. Seuraavaksi vastaajalle esitettiin väitteitä työilmapiiristä, työkyvyn ylläpitämisestä, avoimuudesta ja tasapuolisuudesta työpaikalla. Kysyttiin myös, vaikutetaanko työpaikalla osaamisen kehittämiseen ja työympäristön turvallisuuteen. Edelleen kartoitettiin työntekijöiden mahdollisuuksia taitojensa kehittämiseen ja uuden oppimiseen. Seuraavaksi kysyttiin palkkauksesta, etätyöstä, työajan joustoista ja digitaalisista työvälineistä. Lisäksi selvitettiin työntekijän vaikutusmahdollisuuksia esimerkiksi työnjakoon, työtahtiin, työskentelypaikkaan tai työpaikan toiminnan kehittämiseen. Edelleen tiedusteltiin, ilmeneekö vastaajan työpaikalla eriarvoista kohtelua, syrjintää tai henkistä väkivaltaa eri tahoilta liittyen esimerkiksi etniseen taustaan, sukupuoleen tai ikään. Lisäksi kysyttiin fyysisen väkivallan ja seksuaalisen häirinnän kohtaamisesta. Kartoitettiin myös työkykyyn ja työhön liittyviä tuntemuksia kuten stressiä, uupumusta, innostusta ja yhteisöllisyyttä. Edelleen käsiteltiin työn kuormittavuutta ja vastaajan oman työpaikan säilymisen varmuutta. Taustamuuttujina olivat muiden muassa sukupuoli, ikä, ammattiasema, työnantajatyyppi, työsuhteen pysyvyys ja kesto, työn koko- tai osa-aikaisuus, työpaikan toimiala ja työaika."
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"en": "Contains measurement data of air temperature for the manuscript “Real-time measurements of micro-climatic temperature and relative humidity in the Finnish cities of Tampere and Helsinki” by Kühn et al. (in preparation) of 30 measurement stations in Helsinki.\n\nTechnical Info:\n\nNB:update on 21.5.2025: data file Helsinki_202504.dat added.\n\nThe measurements were conducted at a height of 3 m in the locations listed in Helsinki_Table1.txt during 02/2025-04/2025. Each measurement station consisted of three parts: a temperature and humidity sensor, a solar radiation shield, and an Internet of Things (IoT) device, which collected the measurement data and communicated them to a server via Long Range Wide Area Network (LoRaWAN). Temperature and relative humidity (RH) were measured by one integrated sensor, the Digital Matter I2C Temperature and Humidity Sensor [https://www.digitalmatter.com/wp-content/uploads/2020/09/I2C-Temperature-and-Humidity-Sensor-Datasheet.pdf] Within the sensor, the temperature and RH were measured using the Silicon Labs Si7021-A20 I2C Humidity and Temperature Sensor chip. The chip is factory calibrated and has maximum operating ranges of 0% to 100% RH and -40°C to +125°C temperature. The measurement accuracy for temperature is maximum ±0.4°C if the ambient temperature is between -10°C and 85°C. The measurement accuracy of the chip is maximum ±3% RH if the ambient RH is between 0% and 80%.\n\nThe Temperature and Humidity Sensor was protected by a radiation shield to minimize the influence of direct sunlight and thermal radiation on the measurements. The radiation shield (height 11.5 cm, radius 14 cm) was made of white plastic and consisted of 9 ventilated plates stacked in a cylindrical design allowing for adequate airflow while shielding the sensor from external radiation.\n\nQuality check\nThe temperature data was quality checked using a multi-step procedure. First, values were screened based on long-term climatological daily minimum and maximum temperatures derived from 10 km × 10 km resolution gridded temperature data for the Tampere region (Aalto et al., 2016). Measurements falling clearly outside the climatological range were removed. Subsequently, remaining values were filtered based on statistical properties of the measurements, using median and median absolute deviation (MAD) over short time intervals to identify and remove outliers. A final threshold based on deviations from the local median was applied to exclude any remaining extreme values.\n\nThe Local Climate Zones (LCZs) in Table 1. have been defined for each measurement station following the Global LCZ data (Demuzere 2022a, Demuzere, et al. 2022b) based on the Local Climate Zone (LCZ) Classification system by Stewart and Oke (2012).\n\nTable Of Contents:\n\nThe descriptions of the measurement stations are in Table 1.\nColumns\n1. Station_code\n2. Station_id\n3. latitude\n4. longitude\n5. elevation above mean se alevel (m)\n6. LCZ_global_point (LCZ at the grid point nearest to the measurement station)\n7. LCZ_global_r200 (Mode of the LCZs within a 200-meter radius around the measurement station)\n\nThe data (hourly Temperature) of each the measurements are in ASCII (tabulator as separator) files Helsinki_YEAR.dat, with Celsius as Unit and missing value -999.\nColumns:\n1. Station_code\n2. Timestamp(YMDHH24) UTC\n3. Mean temperature of the previous hour\n4. Minimum temperature of the previous hour\n5. Maximum temperature of the previous hour\n6. Standard deviation of the temperature measurements during the previous hour\n7. Number of measurements during the previous hour (usually 12)\n\nReferences:\nAalto, J., Pirinen, P., & Jylhä, K. (2016). New gridded daily climatology of Finland: Permutation-based uncertainty estimates and temporal trends in climate. Journal of Geophysical Research: Atmospheres, 121(8), 3807–3823. https://doi.org/10.1002/2015JD024651\nStewart ID, Oke TR. Local Climate Zones for Urban Temperature Studies. Bull Am Meteorol Soc. 2012;93(12):1879-1900. doi:10.1175/BAMS-D-11-00019.1\nDemuzere, M., Kittner, J., Martilli, A., Mills, G., Moede, C., Stewart, I. D., van Vliet, J., and Bechtel, B. (2022a): A global map of local climate zones to support earth system modelling and urban-scale environmental science, Earth Syst. Sci. Data, 14, 3835-3873, https://doi.org/10.5194/essd-14-3835-2022.\nDemuzere, M., Kittner, J., Martilli, A., Mills, G., Moede, C., Stewart, I. D., van Vliet, J., and Bechtel, B. (2022b): Global map of Local Climate Zones. Zenodo. https://doi.org/10.5281/zenodo.6364593."
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