ALBERT

Description: Scientific tasks aimed at decoding and characterizing complex systems and processes at high pressures set new challenges for modern X‐ray diffraction instrumentation in terms of X‐ray flux, focal spot size and sample positioning. Presented here are new developments at the Extreme Conditions beamline (P02.2, PETRA III, DESY, Germany) that enable considerable improvements in data collection at very high pressures and small scattering volumes. In particular, the focusing of the X‐ray beam to the sub‐micrometer level is described, and control of the aberrations of the focusing compound refractive lenses is made possible with the implementation of a correcting phase plate. This device provides a significant enhancement of the signal‐to‐noise ratio by conditioning the beam shape profile at the focal spot. A new sample alignment system with a small sphere of confusion enables single‐crystal data collection from grains of micrometer to sub‐micrometer dimensions subjected to pressures as high as 200 GPa. The combination of the technical development of the optical path and the sample alignment system contributes to research and gives benefits on various levels, including rapid and accurate diffraction mapping of samples with sub‐micrometer resolution at multimegabar pressures.

Description: Facing the challenges of X‐ray diffraction from tiny samples subjected to multimegabar pressures, instrumentation developments are presented that enable, among other studies, single‐crystal data collection from micrometer‐ to sub‐micrometer‐sized grains. The developments are based on a sub‐micrometer beam capability employing compound refractive lenses operating with a phase correcting plate and a precise motorization solution.

Description: The small‐angle neutron scattering data of nanostructured magnetic samples contain information regarding their chemical and magnetic properties. Often, the first step to access characteristic magnetic and structural length scales is a model‐free investigation. However, due to measurement uncertainties and a restricted q range, a direct Fourier transform usually fails and results in ambiguous distributions. To circumvent these problems, different methods have been introduced to derive regularized, more stable correlation functions, with the indirect Fourier transform being the most prominent approach. Here, the indirect Fourier transform is compared with the singular value decomposition and an iterative algorithm. These approaches are used to determine the correlation function from magnetic small‐angle neutron scattering data of a powder sample of iron oxide nanoparticles; it is shown that with all three methods, in principle, the same correlation function can be derived. Each method has certain advantages and disadvantages, and thus the recommendation is to combine these three approaches to obtain robust results.

Description: Three different approaches are compared for determination of the correlation function from the small‐angle neutron scattering data of a powder sample of iron oxide nanoparticles.

Description: A method of ab initio crystal structure determination from powder diffraction data for organic and metal–organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit‐cell parameters nor space group. The structures are solved from scratch by a global fit to the powder data using the new program FIDEL‐GO (`FIt with DEviating Lattice parameters ‐ Global Optimization'). FIDEL‐GO uses a similarity measure based on cross‐correlation functions, which allows the comparison of simulated and experimental powder data even if the unit‐cell parameters deviate strongly. The optimization starts from large sets of random structures in various space groups. The unit‐cell parameters, molecular position and orientation, and selected internal degrees of freedom are fitted simultaneously to the powder pattern. The optimization proceeds in an elaborate multi‐step procedure with built‐in clustering of duplicate structures and iterative adaptation of parameter ranges. The best structures are selected for an automatic Rietveld refinement. Finally, a user‐controlled Rietveld refinement is performed. The procedure aims for the analysis of a wide range of `problematic' powder patterns, in particular powders of low crystallinity. The method can also be used for the clustering and screening of a large number of possible structure candidates and other application scenarios. Examples are presented for structure determination from unindexed powder data of the previously unknown structures of the nanocrystalline phases of 4,11‐difluoro‐, 2,9‐dichloro‐ and 2,9‐dichloro‐6,13‐dihydro‐quinacridone, which were solved from powder patterns with 14–20 peaks only, and of the coordination polymer dichloro‐bis(pyridine‐N)copper(II).

Description: A new method for the structure determination of molecular crystals from unindexed powder data has been developed and successfully applied. The method performs a global optimization using pattern comparison based on cross‐correlation functions.

Description: The nuclear and magnetic structures of Mn3Fe2Si3 are investigated in the temperature range from 20 to 300 K. The magnetic properties of Mn3Fe2Si3 were measured on a single crystal. The compound undergoes a paramagnetic to antiferromagnetic transition at TN2 ≃ 120 K and an antiferromagnetic to antiferromagnetic transition at TN1 ≃ 69 K. A similar sequence of magnetic phase transitions is found for the parent compound Mn5Si3 upon temperature variation, but the field‐driven transition observed in Mn5Si3 is not found in Mn3Fe2Si3, resulting in a strongly reduced magnetocaloric effect. Structurally, the hexagonal symmetry found for both compounds under ambient conditions is preserved in Mn3Fe2Si3 through both magnetic transitions, indicating that the crystal structure is only weakly affected by the magnetic phase transition, in contrast to Mn5Si3 where both transitions distort the nuclear structure. Both compounds feature a collinear high‐temperature magnetic phase AF2 and transfer into a non‐collinear phase AF1 at low temperature. While one of the distinct crystallographic sites remains disordered in the AF2 phase in the parent compound, the magnetic structure in the AF2 phase involves all magnetic atoms in Mn3Fe2Si3. These observations imply that the distinct sites occupied by the magnetic atoms play an important role in the magnetocaloric behaviour of the family.

Description: The nuclear and magnetic structures of Mn3Fe2Si3 are determined and the magnetic properties are compared with those of the parent compound Mn5Si3. The results imply that the distinct magnetic sites play an important role in the magnetocaloric behaviour of the family. image

Description: High‐pressure (HP) X‐ray diffraction experiments at low temperature (LT) require dedicated instruments as well as non‐standard sample environments and measuring strategies. This is especially true when helium cryogenic temperatures below 80 K are targeted. Furthermore, only experiments on single‐crystalline samples provide the prerequisites to study subtle structural changes in the p–T phase diagram under extreme LT and HP conditions in greater detail. Due to special hardware requirements, such measurements are usually in the realm of synchrotron beamlines. This contribution describes the design of an LT/HP diffractometer (HTD2) to perform single‐crystal X‐ray diffraction experiments using a laboratory source in the temperature range 400 〉 T 〉 2 K while applying pressures of up to 20 GPa.

Description: The design and operation of a newly commissioned single‐crystal X‐ray diffractometer (HTD2) are presented. The device enables experiments under simultaneous low‐temperature and high‐pressure conditions using a laboratory X‐ray source.

Description: Py4HIP is an open-source software tool for Heat-In-Place calculations implemented as a self-explanatory Jupyter notebook written in Python (Py4HIP.ipynb) Calculating the Heat In Place (HIP) is a standard method for assessing the geothermal potential for a defined geological unit (e.g., Nathenson, 1975; Muffler and Cataldi, 1978; Garg and Combs, 2015). The respective implementation in Py4HIP is based on a volumetric quantification of contained energy after Muffler and Cataldi (1978), where the geological unit at hand is considered spatially variable in terms of its temperature, thickness, porosity, density and volumetric heat capacity of its solid and fluid (brine) components. The energy values

Description: The airborne hyperspectral image was acquired by the AVIRIS-Next Generation (AVIRIS-NG) instrument during the AVIRIS-NG Europe 2021 HyperSense campaign that has been conducted as a joint effort of ESA, NASA/JPL and the University of Zurich. Acquired was an agricultural area near Irlbach, Germany on May 30th, 2021. The data was preprocessed (radiometrically, geometrically and atmospherically corrected) to contain 419 bands in the 402 - 2495 nm spectral range. Metadata was acquired on the same day for the variables Leaf Area Index (LAI), Leaf Chlorophyll content, crop height and phenology. An overview of metadata acquisition and processing can be found in the HYPERedu YouTube videos on ground reference data acquisition in the field and ground reference data acquisition in the lab. More details on LAI and chlorophyll acquisition can be found in the field data guides assembled by the authors of this dataset via enmap.org (Danner et al., 2015; Süß et al., 2015). The dataset is made publically available within the massive open online course (MOOC) "Beyond the Visible - Introduction to Imaging Spectroscopy for Agricultural Applications", available from December 2022.

Description: This dataset provides friction data from ring-shear tests on feldspar sand FS900S used for the simulation of brittle behaviour in crust- and lithosphere-scale analogue experiments at the Tectonic Modelling Laboratory of the University of Bern (Zwaan et al. in prep; Richetti et al. in prep). The materials have been characterized by means of internal friction parameters as a remote service by the Helmholtz Laboratory for Tectonic Modelling (HelTec) at the GFZ German Research Centre for Geosciences in Potsdam (Germany). According to our analysis both materials show a Mohr-Coulomb behaviour characterized by a linear failure envelope. Peak, dynamic and reactivation friction coefficients of the feldspar sand are μP = 0.65, μD = 0.57, and μR = 0.62, respectively, and the Cohesion of the feldspar sand is in the order of 5-20 Pa. An insignificant rate-weakening of less than 1% per ten-fold rate change is registered for the feldspar sand. Granular healing is also minor.

Description: This dataset includes five stations of an Ocean Bottom Seismometer (OBS) experiment conducted at the southern end of the Fonualei Rift and Spreading Center in the Lau Basin, southwestern Pacific. The OBS recorded continuously for 32-days on 4 components, including a hydrophone and a 3-component 4.5 Hz geophone. The experiment was conducted during RV Sonne cruise SO267, project ARCHIMEDES I. In the article, the authors report an increasing trend of methane emissions for June and July at a permafrost site in Siberia (Lena River Delta). Using the longest set of observational methane flux data in the Arctic, the authors demonstrate that the continuous warming has begun to trigger the projected enhancement of methane release in Arctic permafrost ecosystems. This software is written in MATLAB. Running the codes ([.m files](Code)) and loading the data files ([.mat files](Data)) requires the pre-installation of [MATLAB](/https://de.mathworks.com/products/matlab.html). IMPORTANT: The repository only contains dummy data. The data that is needed to run the code can be requested by Torsten Sachs and Christian Wille (contact authors). Although the scripts and the data files have been tested for newer versions of MATLAB (〉= MATLAB R2017a). The code might also run in older versions of MATLAB, but this has not been tested.

Description: Orbital products describe positions and velocities of satellites, be it the Global Navigation Satellite System (GNSS) satellites or Low Earth Orbiter (LEO) satellites. These orbital products can be divided into the fastest available ones, the Near Realtime Orbits (NRT), which are mostly available within 15 to 60 minutes delay, followed by Rapid Science Orbit (RSO) products with a latency of two days and finally the Precise Science Orbit (PSO) which, with a latency of up to a few weeks, are the most delayed. The absolute positional accuracy increases with the time delay. This dataset compiles the RSO products for various LEO missions and the appropriate GNSS constellation in sp3 format. The individual solutions for each satellite mission are published with individual DOI as part of this compilation. GNSS Constellation: • GNSS 24h (v01) • GNSS 30h (v02) LEO Satellites: • CHAMP • GRACE • GRACE-FO • SAC-C • TanDEM-X/ TerraSAR-X Each solution is given in the Conventional Terrestrial Reference System (CTS). • The GNSS RSOs are 30-hour long arcs starting at 21:00 the day before the actual day and ending at 03:00 the day after. The accuracy of the GPS RSO sizes at the 3-cm level in terms of RMS values of residuals after Helmert transformation onto IGS combined orbit solutions (Version 1 GNSS RSOs are 24-hour long arcs starting at 00:00 and ending at 24:00 the actual day). • The LEO RSOs are generated based on these 30-hour GNSS RSOs in two pieces for the actual day with arc lengths of 14 hours and overlaps of 2 hours. One starting at 22:00 and ending at 12:00, one starting at 10:00 and ending at 24:00. The accuracy of the LEO RSOs is at the level of 1-2 cm in terms of SLR validation. The exact time covered by an arc is defined in the header of the files and indicated as well as in the filename. This dataset compiles RSO products for various LEO missions and the corresponding GNSS constellation in sp3 format in a revised processing version 2. The switch from previous version 1 to 2 was performed on 18-Feb-2019. Major changes from version 1 to 2 are the change from IERS 2003 to IERS 2010 conventions and ITRF 2008 to ITRF-2014, as well as the temporal extension of the GNSS constellation from previous 24 hours (version 1) to 30 hours (version 2) arcs. This temporal expansion eliminates the chaining of two consecutive 24-hour GNSS constellation solutions previously used to process day-overlapping LEO arcs in Version 1. This 24h GNSS constellation (Version 1) will continue to operate and be stored on the ISDC ftp server, as discussed in more detail in Section 8.1. All RSO LEO arcs will no longer be continued in version 1 after the changeover date and will only be available in version 2 since then.

Description: The scope of the Science Plan is to describe the scientific background, applications, and activities of the Environmental Mapping and Analysis Program (EnMAP) imaging spectroscopy mission. Primarily, this document addresses scientists and funding institutions, but it may also be of interest to environmental stakeholders and governmental agencies. It is designed to be a living document that will be updated throughout the entire mission lifetime. Chapter 1 provides a brief overview of the principles and current state of imaging spectroscopy. This is followed by an introduction to the EnMAP mission, including its objectives and impact on international programs as well as major environmental and societal challenges. Chapter 2 describes the EnMAP system together with data products and access, calibration/validation, and synergies with other missions. Chapter 3 gives an overview of the major fields of application such as vegetation and forests, geology and soils, coastal and inland waters, cryosphere, urban areas, atmosphere and hazards. Finally, Chapter 4 outlines the scientific exploitation strategy, which includes the strategy for community building and training, preparatory flight campaigns and software developments. A list of abbreviations is provided in the annex to this document and an extended glossary of terms and abbreviations is available on the EnMAP website.

Description: The WHU-GRACE-GPD01s models are the latest monthly gravity field solutions recovered from GRACE intersatellite geopotential difference (GPD) data processed at the School of Geodesy and Geomatics, Wuhan University, China. The intersatellite GPDs are estimated from GRACE Level-1B (RL03) data based on the improved energy balance equation and remove-compute-restore (RCR) technique, and the background models are consistent with GRACE Level-2 processing standards document (RL06). Further details are presented in Zhong et al. (2020, 2022). The WHU-GRACE-GPD01s models include two sets of GRACE monthly solutions: one is the unconstrained monthly solutions with the maximum degree and order of 60, the other is the constrained monthly solutions up to the maximum degree and order 96 with Kaula regularization constraint, and the optimal regularization parameter is determined using variance component estimation (VCE). This work is supported by the National Natural Science Foundation of China (No. 41974015, 41474019, 42061134007) and the Project Supported by the Special Fund of Hubei Luojia Laboratory (Grant No. 220100004).

Description: The International Geodynamics and Earth Tide Service (IGETS) was established in 2015 by the International Association of Geodesy. IGETS continues the activities of the Global Geodynamics Project (GGP) between 1997 and 2015 to provide support to geodetic and geophysical research activities using superconducting gravimeter (SG) data within the context of an international network. As part of this network, the Onsala station (code OS, instrument GWR OSG 054) was established in 2009 thanks to the financial support of the Committee for Infrastructure of the Swedish Research Council, until 2021, and of the Swedish geodetic survey Lantmäteriet since 2021. Continuous time-varying gravity and atmospheric pressure data from OS are integrated in the IGETS data base hosted by ISDC (Information System and Data Centre) at GFZ. The OS station (longitude: 11.9266 E; latitude: 57.3858 N and elevation: 7.93 m) is located at the Onsala Space Observatory, south of Gothenbourg, a well instrumented site for geodetic and meteorological studies (https://www.chalmers.se/en/researchinfrastructure/oso/Pages/default.aspx). An air-circulation system controls the humidity and temperature in the gravimeter house and there are 3 pillars available. Absolute gravity measurements are done every year by Lantmäteriet. - The time series of gravity and barometric pressure started in July 2009 and is going on. - The time sampling of the raw gravity and barometric pressure data of IGETS Level 1 is 1 minute. For a detailed description of the IGETS data base and the provided files see Voigt et al. (2016, http://doi.org/10.2312/GFZ.b103-16087). Rainfall data are also provided as auxiliary data to IGETS database. OS data are used in conjunction with projects of the Nordic Geodetic Commission (NKG) - Working Group for Geodynamics (https://www.nordicgeodeticcommission.com/working-group-of-geodynamics/). Interactive graphs are available at https://lab3.oso.chalmers.se/wx/gravimeter_data/

Description: This dataset provides results from rheological tests of glucose syrup from two suppliers tested within the EPOS Multi-scale Laboratories (MSL) trans-national access (TNA) program 2019 at the Laboratory of Experimental Tectonics (LET), Univ. Roma TRE, Italy. Syrups Glucowheat 45/81 (GW45) and Glucowheat 60/79 (GW60) are produced by Blattmann Schweiz AG, Switzerland (2019 batch). Syrups GlucoSweet 44 (GS44) and GlucoSweet 62 (GS62) are produced by ADEA (Amidi Destrini ed Affini), Italy (2019 batch) . The four tested glucose syrups are labeled according to their DE value (dextrose equivalent value). For tested products from Blattmann Schweiz AG, the second number refers to the weight percentage of dry substance. Glucose syrup GS44 is used in full lithospheric scale analogue experiments at the Tectonic Modelling Lab (TecLab) at the University of Bern, Switzerland as a low-viscosity material simulating the asthenospheric mantle lithosphere to provide isostatic equilibration. The materials have been analyzed using a MCR301 Rheometer (Anton Paar) equipped with parallel plates geometry and rotational regime . To prevent the evaporation of the samples during the measurements, an external water-lock device has been used.

Description: The new unconstrained GRACE monthly solution SWPU-GRACE2021 is recently developed with the dynamic approach. The reprocessed GRACE L1B RL03 data and de-aliasing product AOD1B RL06 are applied to compute SWPU-GRACE2021. The arc length is variable according to the L1B data quality, but the maximum is no more than 24 hours. The bias vector and scale matrix of the GRACE Accelerometer observation ACC1B product are estimable parameters. The data covers the period from April 2002 to Mai 2017. Due to data quality problems, there are some data gaps between September 2016 and April 2017.

Description: Ireland Array is an array of 20 broadband seismometers that was operated by the Dublin Institute for Advanced Studies across the Republic of Ireland. The array comprised up to 20 stations running simultaneously, all equipped with Trillium 120PA seismometers and Taurus data loggers. The 20 stations were installed in 20102012. Some of the stations were moved to new locations in Ireland in the course of the operation of the array, either in order to enhance the data sampling of the island or when the old deployment sites became unsuitable. Ireland Array dramatically increased the seismic data sampling of Ireland and enabled advances and discoveries in the studies of the structure and evolution of Ireland’s crust and lithosphere, seismicity of Ireland, and mechanisms of the Paleogene intraplate volcanism in Ireland and surroundings.

Description: Project SWEAP (Southwest Indian Ridge Earthquakes and Plumes), a collaborative effort led by the Alfred-Wegener-Institute, installed a network of 10 broad-band ocean bottom seismometers (OBS) along the ultraslow-spreading Oblique Supersegment of the Southwest Indian Ridge. The presented data set covers the continuous records of 8 stations of the network provided by the DEPAS instrument pool. One station of the original network could not be recovered, another one did not return data. The instruments were spaced at roughly 15 km intervals in a triangular shape network to either side of the rift axis covering about 60 km along axis between 13°E and 13.8°E and 60 km across axis between 52°S and 52.6°S. The determination of the OBS positions is described by Schmid et al. (2016). The network design was optimized for detecting and locating deep seismicity in the area. The rift valley was filled with soft silica ooze, producing considerable delay of S-phases at selected stations. Instrument deployment started during RV Polarstern cruise ANT-XXIX/2 on December 05 2012. Instrument recovery was completed during RV Polarstern cruise ANT-XXIX/8 on November 26 2013. 5 Refraction seismic lines were acquired by RV Polarstern cruise ANT-XXIX/8 from November 17 to 19 in 2013. All OBS could be synchronized with the GPS clock upon recovery such that skew values describing the clock drift are available for all stations. The non-linear clock drift of station SWE05 was determined by means of noise cross-correlations and applied to the data set. All other stations show a linear drift, which was corrected.

Description: Gakkel Deep is a pilot project that installed a network of four broadband ocean bottom seismometers (OBS) near Gakkel Deep, the deepest depression in the Arctic Ocean, at the eastern end of the ultraslow spreading Gakkel Ridge. The area is covered year-round by sea ice. In order to enable a safe recovery of the OBS in a sea ice covered ocean, the OBS were modified to include a positioning system that allows to track the instruments at meter accuracy during descent and ascent and when stuck beneath ice floes. This pilot studied aimed at testing the recovery procedure of the OBS, checking the performance of the modified instrument design, getting an overview of ambient seismic noise at the bottom of the Arctic Ocean and at contributing to a better understanding of the origin of the Gakkel Deep depression with more than 3000 m of topography. The network is shaped as a rectangle with 8 km and 10 km side length and is centered at about 82°N 119.5°E at water depths between 3600 m and 4100 m. It is positioned slightly to the east of the present plate boundary in an area with volcanic structures. Instruments from the German Instrument Pool of Amphibian Seismology (DEPAS) were deployed during RV Polarstern cruise PS115/2 on September 15, 2018. Instrument recovery was completed during RV Polarstern cruise PS122/1 on September 27, 2019. The data set contains about 377 days of continuous records at 250 Hz sample rate. The station locations were determined with Ultra Short Baseline (USBL) ranging, the accuracy is approx. 10 m. The non-linear clock drift was determined by means of noise cross-correlations and applied to the data set.