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At least 685 records · Page 38

Brownian bridge-based speed imputation technique for truck energy consumption and emissions estimation

The available truck Global Positioning System (GPS) data, typically collected with large time gaps, rely on imputation techniques to obtain second-by-second data that are required in models for estimating truck energy consumption and emissions. However, existing speed imputation techniques either require a large amount of high-resolution data for model training or rely on special movement assumptions. Here, to fill the gap and effectively apply the low-resolution truck GPS datasets, this paper proposes a simple imputation technique that adopts the Brownian bridge structure to impute missing speed data. The proposed technique introduces a feasible imputation region and a combined drift into the imputation procedure to capture vehicle acceleration constraint, travel distance constraint, and speed volatility. The calibrated model is applied to a set of low-resolution truck GPS data. The results demonstrate the robustness of the proposed technique in enhancing estimation accuracy when using low-resolution GPS data to estimate fuel consumption and emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hosting downscaled decision-relevant community data products in ESGF2-US

As regionally-relevant high-resolution Earth system data is increasingly relied upon across scientific, policy, and practitioner communities, there is an urgent need for coordinated and federated infrastructure to store, manage, standardize, and distribute decision-relevant community data products. Substantial effort is required to ensure that these products, which are often critical for regional impact assessments and decision-making, are findable, accessible, interoperable, and reusable. The Earth System Grid Federation US project (ESGF2-US) is addressing this challenge by expanding its open-source, distributed platform to support the hosting and dissemination of downscaled Earth system datasets. This expansion includes aligning new downscaled datasets with developing community standards for metadata and file structure, consistent with existing ESGF archives. This includes ensuring CF-compliance, applying CMORization where appropriate, and developing tools to streamline user access. In this paper, we highlight the technical and coordination work required to bring downscaled data into ESGF2-US and aim to inform the broader Earth system data user community about the growing availability and utility of these curated resources.

ESGF↗

National Energy Water Treatment & Speciation (NEWTS): A Water & Critical Mineral Database and Dashboard

The scarcity of water resources, the need for beneficial water reuse, and the challenges of wastewater treatment are becoming increasingly pressing in economic, social, and environmental domains. Addressing these concerns requires effective treatment strategies to manage wastewater streams and tackle environmental and economic issues. Furthermore, the recovery of critical minerals from the waste streams associated with energy production holds the promise of offsetting treatment costs and securing local sources of valuable minerals. However, relevant data on these waste streams are dispersed and challenging to locate. The process of ingesting such data into modeling software often involves multiple steps, requiring data restructuring to meet software-input requirements. The non-standardized reporting of water data makes data aggregation and reformatting a time-consuming process. Additionally, essential attributes necessary for modeling water treatment and mineral scale formation are frequently missing. Moreover, data gaps vary depending on the region of interest. Consequently, there is a pressing need for high-quality energy-water composition data that can be easily imported into water chemistry modeling software. To address this need, the National Energy Technology Laboratory has created the National Energy Water Treatment and Speciation (NEWTS) Database and Dashboard—a free online tool catering to community leaders and water researchers. NEWTS facilitates a comprehensive understanding of the composition of energy-related wastewater streams in the United States. The datasets provide detailed concentrations and speciation of major and minor aqueous compounds in energy-related wastewater streams, including power plant leachate, acid mine drainage, brackish water, and oil and gas produced water across the United States. Many of the aqueous species are critical minerals (Li, REEs) in high demand to modernize the world’s energy infrastructure. Many of the datasets also contain volumetric flow-rates needed to model the treatment and reuse scenarios in advanced aqueous chemistry software programs. The NEWTS Database and Dashboard offer public access to hitherto challenging-to-access datasets, presented in a standardized format that is tailored for easy input into aqueous chemistry modeling software. By performing the work needed to transform dispersed, disparate data sources into unified, model-ready datasets, NEWTS serves as an essential resource in advancing water treatment research and sustainable water resource management.

produced water management↗

Simulation Dataset - Input files

The input data that are required to run the model are divided into fundamental data and advanced data. The fundamental data are essential to run the model, while the advanced data allow optional model features to be activated. The names of all input data files are to be entered as ASCII characters in a tabular format. Spaces, commas, or tabs can separate numeric fields, the use of any other special visible or hidden characters must be avoided. It may be useful to note that all files are generally read in using standard free-format style FORTRAN READ statements. The input data files can be generated/modified using any standard editor, spreadsheet or word processor (in non-document mode), given that the above guidelines are complied with. However, the inclusion of special formatting characters and the insertion of blank lines must be avoided. The input data files may also be generated through the use of special purpose translation programs that convert the input data files that were initially generated for another traffic simulation or transportation planning model into an INTEGRATION format.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Downloadable Dynamometer Database (D3): Public Test Data on Advanced-Technology Vehicles

Access to high-quality, independent vehicle test data is critical to advancing energy-efficient transportation research. The Downloadable Dynamometer Database (D3) is a public repository of dynamometer test data on advanced-technology vehicles, generated at the Advanced Mobility Technology Laboratory (AMTL) at Argonne National Laboratory and hosted by the Transportation and Power Systems Division. The database has been made available to support researchers, students, and professionals engaged in energy-efficient vehicle research, development, and education. A wide range of vehicle categories has been tested (i.e., alternative fuel vehicles, conventional gasoline and diesel vehicles, all-electric vehicles, hybrid electric vehicles, and plug-in hybrid electric vehicles), as well as various drive cycles and test conditions documented in the accompanying D3 user presentation. Stakeholders can select a vehicle type, identify a vehicle of interest, and download the associated test data for use in their own analyses. Data downloaded from D3 must be accompanied by the required attribution: "This data is from the Downloadable Dynamometer Database and was generated at the Advanced Mobility Technology Laboratory (AMTL) at Argonne National Laboratory." These data are critical to vehicle modeling, validation, technology assessment, and educational use.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Scalable Hybrid Learning Techniques for Scientific Data Compression

Data compression is becoming critical for storing scientific data because many scientific applications need to store large amounts of data and post process this data for scientific discovery. Unlike image and video compression algorithms that limit errors to primary data (PD), scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). Here, this article presents a physics-informed compression technique implemented as an end-to-end, scalable, GPU-based pipeline for data compression that addresses this requirement. Our hybrid compression technique combines machine learning techniques and standard compression methods. Specifically, we combine an autoencoder, an error-bounded lossy compressor to provide guarantees on raw data error, and a constraint satisfaction post-processing step to preserve the QoIs within a minimal error (generally less than floating point error). The effectiveness of the data compression pipeline is demonstrated by compressing nuclear fusion simulation data generated by a large-scale fusion code, XGC, which produces hundreds of terabytes of data in a single day. Our approach works within the ADIOS framework and results in compression by a factor of more than 150 while requiring only a few percent of the computational resources necessary for generating the data, making the overall approach highly effective for practical scenarios.

ITER↗

Let’s get our hands dirty: a comprehensive evaluation of DAQDB, key-value store for petascale hot storage

Data acquisition systems are a key component for successful data taking in any experiment. The DAQ is a complex distributed computing system and coordinates all operations, from the data selection stage of interesting events to storage elements. For the High Luminosity upgrade of the Large Hadron Collider, the experiments at CERN need to meet challenging requirements to record data with a much higher occupancy in the detectors. The DAQ system will receive and deliver data with a significantly increased trigger rate, one million events per second, and capacity, terabytes of data per second. An effective way to meet these requirements is to decouple real-time data acquisition from event selection. Data fragments can be temporarily stored in a large distributed key-value store. Fragments belonging to the same event can be then queried on demand, by the data selection processes. Implementing such a model relies on a proper combination of emerging technologies, such as persistent memory, NVMe SSDs, scalable networking, and data structures, as well as high performance, scalable software. In this paper, we present DAQDB (Data Acquisition Database) — an open source implementation of this design that was presented earlier, with an extensive evaluation of this approach, from the single node to the distributed performance. Furthermore, we complement our study with a description of the challenges faced and the lessons learned while integrating DAQDB with the existing software framework of the ATLAS experiment.

Abed Abud, Adam↗

Testing to Evaluate Processes Expected to Occur during MSR Salt Spill Accidents

Obtaining a license for a new nuclear reactor requires the identification and assessment of the potential consequences of specified accident scenarios, which are achieved using accident progression models. Those models need to be parameterized and validated using experimental data, but existing experimental data addressing processes relevant to molten salt reactor accidents are sparse. Specifically, experimental data that quantify the sensitives of important processes to the initial conditions of the spill, the ambient environment, and the containment features are needed to parameterize individual process models. Integrated experiments that simulate accident scenarios are also needed to provide data for model validation, but these experiments will require the use of proven methods to quantify the processes under evaluation. The overarching objectives of this work are to develop the methods for simulating the targeted processes, to determine the effectiveness of the methods in producing the data required for model development, to generate data that can be used to parameterize individual process models, and to provide key insights into the behavior of spilled molten salt that should be considered in models. Experimental methods were designed to quantify aspects of individual processes expected to occur during or after a molten salt spill accident that will affect the fate of spilled molten salt and the radionuclides within. These processes include 1) molten salt spreading and heat transfer, 2) molten salt flowing and freezing in tubing, 3) stainless steel corrosion kinetics in molten salt, and 4) molten salt splashing and aerosol generation. The initial tests described in this report were conducted using eutectic FLiNaK to demonstrate the test methods, the data that are generated, and the analyses of the data to derive values needed for modeling. The primary variables that were tested include initial salt temperature and the presence of volatile surrogate fission products (e.g., cesium and iodine). The developed methods are shown to be effective in quantifying the desired processes and can be applied to study more complex salt compositions of interest to molten salt reactor developers, a wide range of environmental conditions of interest to modelers, and additional variables relevant to salt spill accidents. The developed methods and insights gained from laboratory tests can also be incorporated in future large-scale integrated tests used to simulate molten salt spill accidents.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

AGC-4 Experiment Irradiation Monitoring Data Qualification Final Report

The Graphite Technology Development Program ran a series of six experiments to quantify the effects of irradiation on nuclear grade graphite. This report focuses on the fourth experiment, Advanced Graphite Creep 4 (AGC 4). The Advanced Reactor Development (ARD) Technology Development Office (TDO) Program for research and development activities require documentation of qualified monitoring data to design and license the first high-temperature reactor nuclear plant. Qualified data meets the requirements for use as described in the experiment planning and quality assurance documents. Failed data do not meet the requirements and provide no useable information. Trend data may not meet all requirements but still provide some useable information. Use of Trend data requires assessment of how any deficiencies affect a particular use of the data. AGC-4 began with Advanced Test Reactor (ATR) Cycle 157D on May 30, 2015. After irradiating the graphite for two cycles, the capsule was removed from the reactor after ATR Cycle 158A, which ended on January 2, 2016, due to interference with another experiment. Irradiation was resumed with Cycle 162A on October 7, 2017 after the interfering experiment was removed from the reactor. AGC-4 irradiation completed by the end of Cycle 166B on January 10, 2020. Between Cycles 162A and 166B, AGC-4 capsule was removed from the reactor core during two Powered Axial Locator Mechanism (PALM) Cycles 163A and 165A to avoid overheating. All thermocouples (TCs) have functioned throughout the AGC-4 experiment. A total of 9,256,184 out of all 11,167,213 temperature records (or 82.9%) are Qualified for use by the ARD Program and 1,911,029 missing values are Failed. Argon, helium, and total gas flow data were within expected ranges, except only eight out-of-range values occurred during outages. A total of 21,240,627 out of all 22,288,5103 gas flow rates (or 92.8%) are Qualified for use by the ARD Program and 1,644,476 are Failed records mostly due to missing values. Discharge gas line moisture values were consistently low during full ATR power, except for 162B, when moisture content was increasing to more than 200 ppmv by the end of this cycle. During outages, moisture content reached as high as 700 ppmv. 1,089,941 out of a total of 1,107,331 moisture values (or 98.4%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 17,390 missing moisture values are Failed. Graphite creep specimens were subjected to one of three loads: 393, 491, or 589 lbf. For a brief period during Cycle 157D between 12:19 on June 2, 2015, and 08:23 on June 11, 2015, the load cells were wired incorrectly, resulting in missing stack load data. Missing stack loads were estimated from measured ram pressures using regression equations developed from the existing data from Cycle 157D. Estimated stack loads during this period are considered to be an accurate representation of actual load applied to the stacks. These loads deviate slightly from the planned loads. This deviation does not prevent the data from being Qualified for use but must be taken into account when analyzing the effect of load on creep. 6,095,728 out of a total of 6,403,985 moisture values (or 95.2%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 308,257 missing load values are Failed. Stack displacement increased consistently throughout the eight cycles, with total displacement reached highest value of 2.4 in by the end of irradiation. During ATR outages, a set of pneumatic rams raised the stacks of graphite creep specimens to ensure the specimens were not stuck within the test train. This stack raising was performed seven times throughout irradiation. All stacks were raised successfully each time. 4,744,974 out of a total of 6,094,513 displacement values (or 77.9%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 1,349,539 displacement values are Failed mostly due to missing values. Analyses were conducted on correlations between TCs to look for trends and step changes that might indicate instrument degradation or failure. Correlation analysis was used to identify instances when TCs form short circuits, referred to as virtual junctions, which result in TCs reporting temperatures from some location in the capsule other than the location where they were intended to read. No evidence of virtual junctions was found. Analyses were also conducted on control charts of temperature differences of between two TCs, which are expected to behave consistently throughout the entire irradiation period. Upward or downward trend over time indicates at least one TC in the pair was drifted. Examining control charts for all 66 possible pairs out of twelve TCs installed in the AGC-4 capsules reveal no clear drift failures occurred, except unstable behavior of two TCs in Zone 3, TC-7 and TC-8, over irradiation time. In conclus

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗

Differentiable modelling to unify machine learning and physical models for geosciences

Process-based modelling offers interpretability and physical consistency in many domains of geosciences but struggles to leverage large datasets efficiently. Machine-learning methods, especially deep networks, have strong predictive skills yet are unable to answer specific scientific questions. Here, in this Perspective, we explore differentiable modelling as a pathway to dissolve the perceived barrier between process-based modelling and machine learning in the geosciences and demonstrate its potential with examples from hydrological modelling. ‘Differentiable’ refers to accurately and efficiently calculating gradients with respect to model variables or parameters, enabling the discovery of high-dimensional unknown relationships. Differentiable modelling involves connecting (flexible amounts of) prior physical knowledge to neural networks, pushing the boundary of physics-informed machine learning. It offers better interpretability, generalizability, and extrapolation capabilities than purely data-driven machine learning, achieving a similar level of accuracy while requiring less training data. Additionally, the performance and efficiency of differentiable models scale well with increasing data volumes. Under data-scarce scenarios, differentiable models have outperformed machine-learning models in producing short-term dynamics and decadal-scale trends owing to the imposed physical constraints. Differentiable modelling approaches are primed to enable geoscientists to ask questions, test hypotheses, and discover unrecognized physical relationships. Future work should address computational challenges, reduce uncertainty, and verify the physical significance of outputs.

58 GEOSCIENCES↗

Efforts and Innovations to Promote Data Sharing and Data Accessibility in the EGS Collab Experiments

Large-scale scientific research programs such as the EGS Collab experiments and the FORGE program play extremely important roles in advancing geothermal technologies. Such efforts involve a large number of researchers from multiple institutions, last multiple years, and generate large, complex datasets. The value of the research efforts is only realized when the datasets are used by a large community of researchers in the decades to come. A challenge is that due to the complexity of the data, it could require a user to devote a serious effort into understanding the data before the data can be effectively utilized. In the EGS Collab experiments, the team has devoted remarkable efforts and developed many innovative solutions to make the data more accessible to broader team members and future users. This paper documents the experience gained and lessons learned by the EGS Collab team in disseminating the data in the most informative and inspiring forms to maximize the value of this precious dataset. "Accessibility"in the title does not only mean making the raw data available for download. Particularly, we want to emphasize the importance of organizing, annotating, and presenting the data in ways to make it easy to digest by prospective consumers of the data.

circulation↗

ExaHDF5: Delivering Efficient Parallel I/O on Exascale Computing Systems

Scientific applications at exascale generate and analyze massive amounts of data. A critical requirement of these applications is the capability to access and manage this data efficiently on exascale systems. As such, parallel I/O, the key technology enables moving data between compute nodes and storage, faces monumental challenges from new applications, memory, and storage architectures considered in the designs of exascale systems. As the storage hierarchy is expanding to include node-local persistent memory, burst buffers, etc., as well as disk-based storage, data movement among these layers must be efficient. Parallel I/O libraries of the future should be capable of handling file sizes of many terabytes and beyond. In this paper, we describe new capabilities we have developed in Hierarchical Data Format version 5 (HDF5), the most popular parallel I/O library for scientific applications. HDF5 is one of the most used libraries at the leadership computing facilities for performing parallel I/O on existing HPC systems. The state-of-the-art features we describe include: Virtual Object Layer (VOL), Data Elevator, asynchronous I/O, full-featured single-writer and multiple-reader (Full SWMR), and parallel querying. In this paper, we introduce these features, their implementations, and the performance and feature benefits to applications and other libraries.

97 MATHEMATICS AND COMPUTING↗

Modification of conventional peak shapes to accurately represent spectral asymmetry: High-Resolution X-ray photoelectron spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] ionic liquids

X-ray photoelectron spectroscopy (XPS) is one of the most widely used techniques for surface characterization. Analysis of XPS data is challenging and requires the analyst to fit the data with synthetic line shapes to reach physically meaningful interpretations. Experimental spectral envelopes, however, are complex and display asymmetric features that are often ignored or attributed to additional chemical components. The high-resolution XPS spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] all exhibit a degree of asymmetry which is systematically observed at the higher binding energy side of photoemission envelopes. Here, we present the development of a refined fitting procedure for XPS spectra of these ionic liquid-based systems which include (a) Shirley background offset necessary to account for the insulator-like region and (b) spectral asymmetry in C 1s and N 1s regions. Further, Shirley and trapezoid components are applied to compensate for inelastic scattering taking place during electron transitions as high as 7.8 eV above the start of the fitting region in C 1s high-resolution spectrum. To demonstrate the fitness of this model, we present an analysis of a 2:1 mixture of [C 4 C 1 Pyrr][NTf 2 ]: [C 8 C 1 Im][NTf 2 ].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scientific machine learning benchmarks

Deep learning has transformed the use of machine learning technologies for the analysis of large experimental datasets. In science, such datasets are typically generated by large-scale experimental facilities, and machine learning focuses on the identification of patterns, trends and anomalies to extract meaningful scientific insights from the data. In upcoming experimental facilities, such as the Extreme Photonics Application Centre (EPAC) in the UK or the international Square Kilometre Array (SKA), the rate of data generation and the scale of data volumes will increasingly require the use of more automated data analysis. Furthermore, at present, identifying the most appropriate machine learning algorithm for the analysis of any given scientific dataset is a challenge due to the potential applicability of many different machine learning frameworks, computer architectures and machine learning models. Historically, for modelling and simulation on high-performance computing systems, these issues have been addressed through benchmarking computer applications, algorithms and architectures. Extending such a benchmarking approach and identifying metrics for the application of machine learning methods to open, curated scientific datasets is a new challenge for both scientists and computer scientists. Here, we introduce the concept of machine learning benchmarks for science and review existing approaches. As an example, we describe the SciMLBench suite of scientific machine learning benchmarks.

42 ENGINEERING↗

Strong coupling from hadronic τ -decay data including τ → π − π 0 ν τ from Belle

In previous work we have combined the π − π 0 , 2 π − π + π 0 , and π − 3 π 0 spectral data obtained from hadronic τ decays measured by the ALEPH and OPAL experiments, together with electroproduction data for several of the subleading hadronic modes and data for the K K ¯ mode to construct an inclusive nonstrange vector spectral function entirely based on experimental data, with no Monte-Carlo generated input. In this paper, we include, for the first time, the Belle τ → π − π 0 ν τ high-statistics decay data to construct a new inclusive nonstrange vector spectral function that combines more of the world’s available data. As no Belle data are at present available for the two 4 π modes, this requires a revised data analysis in comparison with our previous work. From the resulting new spectral function, we obtain a new determination of the strong coupling, α s , using our previously developed strategy based on finite-energy sum rules. We find, at the Z mass scale, α s ( m Z 2 ) = 0.1159 ( 14 ) . We discuss the smaller central value and larger error of our new result compared to our previous result, showing the shifts to be due mainly to significant changes in updated HFLAV results for the π − 3 π 0 decay mode. Published by the American Physical Society 2025

Boito, Diogo (ORCID:0000000244267984)↗

Measured Long-Term Solar Irradiance for Climate Studies

Solar radiation is primarily measured using high-quality radiometers (e.g., pyranometers and pyrheliometers). These instruments need to be calibrated regularly (every two years at a minimum). They are also susceptible to various sources of uncertainties. Therefore, rigorous data quality assessment is required to obtain high-confidence data from these radiometers. This is especially true when the data is used to understand climatic trends and/or extreme weather events. In this study, we attempted to create a continuous and reliable dataset by correcting the underlying data which we believe contains bias due to reference pyranometers swap procedures. These biases can be significant which can be up to two percentage points thereby influencing the interpretation of climate changes and/or extreme events. This study elaborates on the biases and methods to correct those biases.

data integrity↗

Interpreting and reporting 40 Ar/ 39 Ar geochronologic data

The 40Ar/39Ar dating method is among the most versatile of geochronometers, having the potential to date a broad variety of K-bearing materials spanning from the time of Earth’s formation into the historical realm. Measurements using modern noble-gas mass spectrometers are now producing 40Ar/39Ar dates with analytical uncertainties of ~1%, thereby providing precise time constraints for a wide range of geologic and extraterrestrial processes. Analyses of increasingly smaller subsamples have revealed age dispersion in many materials, including some minerals used as neutron fluence monitors. Accordingly, interpretive strategies are evolving to address observed dispersion in dates from a single sample. Moreover, inferring a geologically meaningful “age” from a measured “date” or set of dates is dependent on the geological problem being addressed and the salient assumptions associated with each set of data. We highlight requirements for collateral information that will better constrain the interpretation of 40Ar/39Ar data sets, including those associated with single-crystal fusion analyses, incremental heating experiments, and in situ analyses of microsampled domains. To ensure the utility and viability of published results, we emphasize previous recommendations for reporting 40Ar/39Ar data and the related essential metadata, with the amendment that data conform to evolving standards of being findable, accessible, interoperable, and reusable (FAIR) by both humans and computers. Our examples provide guidance for the presentation and interpretation of 40 Ar/ 39 Ar dates to maximize their interdisciplinary usage, reproducibility, and longevity.

58 GEOSCIENCES↗