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At least 1,045 records · Page 58

Improving ideal MHD equilibrium accuracy with physics-informed neural networks

We present a novel approach to compute three-dimensional magnetohydrodynamic equilibria with isotropic pressure profiles and nested surfaces by parametrizing Fourier modes with artificial neural networks (NNs). The full nonlinear global force residual of single equilibria across the volume in real space is then minimized with first order optimizers and compared to equilibria computed by conventional solvers. Already, we observe competitive computational cost to arrive at the same minimum residuals computable with existing codes. With increased computational cost, lower minima of the residual are computable with the NNs than with any other tested solver, establishing a new lower bound for the force residual. We use minimally complex NNs, and we expect significant improvements for solving not only single equilibria with NNs, but also for creating NN models valid over continuous distributions of equilibria.

ideal magnetohydrodynamics↗

Cy-Phy ADS: Cyber Physical Anomaly Detection Framework for EV Charging Systems

Today’s large-scale Electric Vehicle (EV) infrastructures are heavily dependent on information communication technologies to maintain their operation and to support communication within sub-system components as well as the outside world. These technologies are vulnerable to various cyber and physical threats. Timely identification and mitigation of these threats are critical for improving human safety, avoiding economic losses, and preventing catastrophic system failures. By addressing this, our work presents a ResNet Autoencoder (AE) based Cyber-Physical Anomaly Detection System (Cy-Phy ADS) for detecting anomalies in EV Controller Area Network (CAN) protocol communication. It consists of four main components: Cyber-Physical Feature Extractor, ResNet AE-based Anomaly Detection Framework, Cyber-Physical Health Metric (CPHM), and Visualization Dashboard. The presented framework was trained and tested using CAN data collected from the EV charging system testbed at the Idaho National Laboratory. The presented Cy-Phy ADS compared against six widely used unsupervised anomaly detection algorithms: One Class Support Vector Machine (OCSVM), Variational Autoencoder (VAE), LSTM Autoencoder (LSTM AE), Isolation Forest (IForest), Principle Component Analysis (PCA) and Local Outlier Factor (LOF). Here the presented approach showed the highest accuracy among the compared methods. Further, the proposed approach showed comparable performance in terms of precision, F1, and False positive rate. It also showed the lowest training and inference time compared to the neural network-based baseline algorithms compared against with. Additionally, the Cy-Phy ADS has advantages such as unsupervised training, the ability to provide a holistic metric for system health characterization, and non-linear feature extraction.

99 GENERAL AND MISCELLANEOUS↗

Preparing for the next pandemic via transfer learning from existing diseases with hierarchical multi-modal BERT: a study on COVID-19 outcome prediction

Abstract Developing prediction models for emerging infectious diseases from relatively small numbers of cases is a critical need for improving pandemic preparedness. Using COVID-19 as an exemplar, we propose a transfer learning methodology for developing predictive models from multi-modal electronic healthcare records by leveraging information from more prevalent diseases with shared clinical characteristics. Our novel hierarchical, multi-modal model ( $${\textsc {TransMED}}$$ T R A N S MED ) integrates baseline risk factors from the natural language processing of clinical notes at admission, time-series measurements of biomarkers obtained from laboratory tests, and discrete diagnostic, procedure and drug codes. We demonstrate the alignment of $${\textsc {TransMED}}$$ T R A N S MED ’s predictions with well-established clinical knowledge about COVID-19 through univariate and multivariate risk factor driven sub-cohort analysis. $${\textsc {TransMED}}$$ T R A N S MED ’s superior performance over state-of-the-art methods shows that leveraging patient data across modalities and transferring prior knowledge from similar disorders is critical for accurate prediction of patient outcomes, and this approach may serve as an important tool in the early response to future pandemics.

59 BASIC BIOLOGICAL SCIENCES↗

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Frhodo: A program for simulating chemical kinetic measurements and optimizing kinetic mechanisms

Chemical kinetic simulations are frequently used to extract kinetic and mechanistic information from experimental data by fitting simulations to the data. For simple systems of consecutive single channel reactions this is a relatively straightforward task. However, as the complexity of the system increases and particularly for systems involving competitive multi-channel reactions manually optimizing a mechanism to obtain the best fits to a range of experimental data quickly becomes a time-intensive and challenging process, especially when rate coefficients have pressure and temperature dependencies. There is considerable potential for exploiting automated optimization methods to rapidly screen reaction mechanisms and optimize the fit by adjusting rate coefficients within well-defined constraints. A new chemical kinetics simulation program, Frhodo, has been developed for this purpose. The program allows either manual simulation of individual experiments or fully automated optimization against a range of experimental data by adjusting user selected reactions within user defined constraints. Frhodo incorporates machine learning-based optimization routines that work by either minimizing standardized residuals or through Bayesian parameter estimation. Frhodo's optimization capabilities are demonstrated by reexamining two previously studied systems of relevance to combustion. Dissociation of diacetyl followed by recombination of methyl radicals is an example of a sequence of single channel, consecutive reactions. Pyrolysis of 2-methyl furan exemplifies multi-channel, unimolecular reactions that are often encountered and have temperature and pressure dependencies in the rate coefficients of the channels and branching ratios between them. For both systems the optimization routines resulted in solutions similar to the original studies. Finally, comments are made on the strengths and limitations of the approach.

0D simulation↗

Using Machine Learning to Track Objects Across Cameras

Video surveillance is one of the most important technologies used by the International Atomic Energy Agency in international safeguards. At large, complicated facilities, multiple surveillance cameras are deployed to monitor the transfer of safeguards-relevant objects across the site. During inspections, all surveillance videos are reviewed to ensure the objects are not manipulated or diverted during transfer, a laborious, time-consuming task. This work describes using deep machine learning algorithms to track objects automatically across multiple cameras, greatly improving the efficiency of the review process. The fundamental problem in this object tracking task across multiple cameras is how to associate the same object, which may show extreme intra-class variations, such as viewpoints, occlusions, and various scales, in different and even non-overlapped cameras. Object re-identification (Re-ID) in nuclear facility video surveillance is even more challenging than classic person or vehicle Re-ID problems because different instances in the same category may display an identical appearance. One observation from nuclear facility surveillance videos is that all objects must be carted (e.g., via forklift) to move. Therefore, the spatial context information of an object, which provides the feature from the carrier, is critical for the object Re-ID task. This work proposes a two-stream convolutional neural networks model that takes features of objects and their surrounding regions into account. Moreover, the custom videos usually are gleaned from different scenes from the training data, which may have extreme variations in illumination changes and/or cluttered backgrounds. Directly applying the trained model to custom videos will dramatically decrease the performance. To tackle this problem, an advanced domain adaptation technique is proposed to mitigate the gap between the data taken from different scenes. The proposed framework will track objects of interest across a nuclear complex. The resulting tracks can be used in further analyses, such as event/activity recognition, anomaly detection, etc.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Interpretable boosted-decision-tree analysis for the Majorana Demonstrator

The Majorana Demonstrator is a leading experiment searching for neutrinoless double-beta decay with high purity germanium detectors (HPGe). Machine learning provides a new way to maximize the amount of information provided by these detectors, but the data-driven nature makes it less interpretable compared to traditional analysis. An interpretability study reveals the machine's decision-making logic, allowing us to learn from the machine to feedback to the traditional analysis. In this work, we have presented the first machine learning analysis of the data from the Majorana Demonstrator; this is also the first interpretable machine learning analysis of any germanium detector experiment. Two gradient boosted decision tree models are trained to learn from the data, and a game-theory-based model interpretability study is conducted to understand the origin of the classification power. By learning from data, this analysis recognizes the correlations among reconstruction parameters to further enhance the background rejection performance. By learning from the machine, this analysis reveals the importance of new background categories to reciprocally benefit the standard Majorana analysis. This model is highly compatible with next-generation germanium detector experiments like LEGEND since it can be simultaneously trained on a large number of detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Statistically-driven Experimental Design to Improve Reference-free Quantification of Small Molecules by Liquid Chromatography-Mass Spectrometry

Non-targeted analysis of small molecules and metabolites in unknown, complex samples using liquid chromatography-tandem mass spectrometry remains challenging. One of the main bottlenecks is the extensive unannotated regions of metabolomics mass spectrometry data, resulting in knowledge gaps. Small molecule annotation in mass spectrometry data has conventionally relied on reference standards and libraries for compound identification and confirmation, which can constrain compound identification to those molecules already known, thus limiting the ability to discover new knowledge and new markers. Retention time prediction can facilitate and expedite unknown compound identification in non-targeted analysis of complex metabolomics samples. Additionally, accurate retention time predictions can also inform sample mixture design for LC-MS/MS analyses. However, current machine learning-based methods for retention time prediction are typically developed for specific chromatographic platforms and are not generalizable across scales. And while technologies and methods to improve reference-free metabolite identification for more comprehensive annotation of unknowns has received much attention, development of the same for quantitation without reference standards has been much more limited, despite its importance in toxicological, environmental, food safety, forensics, and clinical applications. We believe that a reference-free quantitation strategy that exploits mass spectrometry data already collected for reference-free identification can provide much more insight on unknowns, and move the metabolomics field for more complete unknowns characterization. As such, we pursue two efforts to improve upon current state-of-the-art methods in non-targeted analysis: (1) machine learning-based retention time prediction and (2) statistical design of experiments framework for reference-free quantitation. In this work, we develop and demonstrate (1) a generalizable retention time prediction capability across chromatographic conditions and scales, and (2) a statistical design-based framework for response factor contribution elucidation and reference-free quantitation. Evaluation of our retention time prediction model, PrediToR, showed approximately 24% improvement over current models, and we observed approximately 10X improvement in concentration estimation accuracy from our statistical design-based response factor model over a primarily ionization efficiency-based model. We expect that future efforts to improve upon these new capabilities will further advance non-targeted analysis of small molecules towards truly reference-free metabolomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission

Autonomous experimentation has emerged as an efficient approach to accelerate the pace of material discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials, and nanoparticles, examples of autonomous tools for physical vapor deposition are scarce yet important for the semiconductor industry. Here, we report the design and implementation of an autonomous workflow for sputter deposition of thin films with controlled composition, leveraging a highly automated sputtering reactor custom-controlled by Python, optical emission spectroscopy (OES), and a Bayesian optimization algorithm. We modeled film composition, measured by x-ray fluorescence, as a linear function of plasma emission lines monitored during co-sputtering from elemental Zn and Ti targets in an N 2 and Ar atmosphere. A Bayesian control algorithm, informed by OES, navigates the space of sputtering power to fabricate films with user-defined compositions by minimizing the absolute error between desired and measured optical emission signals. We validated our approach by autonomously fabricating Zn x Ti 1-x N y films that deviate from the targeted cation composition by a relative ±3.5%, even for 15 nm thin films, demonstrating that the proposed approach can reliably synthesize thin films with a specific composition and minimal human interference. Moreover, the proposed method can be extended to more difficult synthesis experiments where plasma intensity lines depend non-linearly on pressure, or the elemental sticking coefficients strongly depend on the substrate temperature.

36 MATERIALS SCIENCE↗

Single photon emitters in van der Waals solids for quantum photonics: materials, theory and molecular-scale characterization probes

Strong light–matter interactions in two-dimensional layered materials (2D materials) have attracted the interest of researchers from interdisciplinary fields for more than a decade now. A unique phenomenon in some 2D materials is their large exciton binding energies (BEs), increasing the likelihood of exciton survival at room temperature. It is this large BE that mediates the intense light–matter interactions of many of the 2D materials, particularly in their monolayer limit, where the interplay of excitonic phenomena poses a wealth of opportunities for high-performance optoelectronics and quantum photonics. Within quantum photonics, quantum information science (QIS) is growing rapidly, where photons are a promising platform for information processing due to their low-noise properties, excellent modal control, and long-distance propagation. A central element for QIS applications is a single photon emitter (SPE) source, where an ideal on-demand SPE emits exactly one photon at a time into a given spatiotemporal mode. Recently, 2D materials have shown practical appeal for QIS which is directly driven from their unique layered crystalline structure. This structural attribute of 2D materials facilitates their integration with optical elements more easily than the SPEs in conventional three-dimensional solid state materials, such as diamond and SiC. In this review article, we will discuss recent advances made with 2D materials towards their use as quantum emitters, where the SPE emission properties maybe modulated deterministically. Here, the use of unique scanning tunneling microscopy tools for the in-situ generation and characterization of defects is presented, along with theoretical first-principles frameworks and machine learning approaches to model the structure-property relationship of exciton–defect interactions within the lattice towards SPEs. Given the rapid progress made in this area, the SPEs in 2D materials are emerging as promising sources of nonclassical light emitters, well-poised to advance quantum photonics in the future.

2D layered materials↗

A surrogate-model-based approach for estimating the first and second-order moments of offshore wind power

Power curve, the functional relationship that governs the process of converting a set of weather variables experienced by a wind turbine into electric power, is widely used in the wind industry to estimate power output for planning and operational purposes. Existing methods for power curve estimation have three main limitations: (i) they mostly rely on wind speed as the sole input, thus ignoring the secondary, yet possibly significant effects of other environmental factors, (ii) they largely overlook the complex marine environment in which offshore turbines operate, potentially compromising their value in offshore wind energy applications, and (ii) they solely focus on the first-order properties of wind power, with little (or null) information about the variation around the mean behavior, which is important for ensuring reliable grid integration, asset health monitoring, and energy storage, among others. In light of that, this study investigates the impact of several wind-and wave-related factors on offshore wind power variability, with the ultimate goal of accurately predicting its first two moments. Further, our approach couples OpenFAST—a multi-physics wind turbine simulator—with Gaussian Process (GP) regression to reveal the underlying relationships governing offshore weather-to-power conversion. We first find that a multi-input power curve which captures the combined impact of wind speed, direction, and air density, can provide double-digit improvements, in terms of prediction accuracy, relative to univariate methods which rely on wind speed as the sole explanatory variable (e.g. the standard method of bins). Wave-related variables are found not important for predicting the average power output, but interestingly, appear to be extremely relevant in describing the fluctuation of the offshore power around its mean. Tested on real-world data collected at the New York/New Jersey bight, our proposed multi-input models demonstrate a high explanatory power in predicting the first two moments of offshore wind generation, testifying their potential value to the offshore wind industry.

17 WIND ENERGY↗

Flow Reconstruction in A Transonic Turbine Cascade Using Physics-Informed Neural Networks (PINNS)

This paper investigates the application of Physics-Informed Neural Networks (PINNs) for the analysis of turbine blades in a transonic cascade. The 2-D flow field in a transonic turbine cascade is reconstructed in three ways: the traditional forward approach (PINN not trained on experimental data), by training the PINN using discrete sets of experimentally measured pressure at midspan, and in the inverse sense where no inlet or outlet pressure boundary conditions are applied. Comparisons between the PINN solutions to measured data are made. This is repeated for three different turbine blades with distinct loading characteristics. Good agreement is shown between a CFD calculation of the CMC7 blade, and the PINN model trained with all data. The PINN is trained utilizing all available data, half the available data, data from only the leading edge region, and data from only the trailing edge region. The forward problem results deviate the most from experimental data but show promise. Solutions from the assisted training cases show that the PINN can reconstruct the flow field with acceptable accuracy when trained on measurements along the entire blade. In the inverse case, it is shown that to simultaneously achieve acceptable errors for inlet Mach number and outlet isentropic Mach number, the PINN must be trained on the static pressure data along the entire blade.

Machine Learning↗

An adaptive approach to machine learning for compact particle accelerators

Abstract Machine learning (ML) tools are able to learn relationships between the inputs and outputs of large complex systems directly from data. However, for time-varying systems, the predictive capabilities of ML tools degrade if the systems are no longer accurately represented by the data with which the ML models were trained. For complex systems, re-training is only possible if the changes are slow relative to the rate at which large numbers of new input-output training data can be non-invasively recorded. In this work, we present an approach to deep learning for time-varying systems that does not require re-training, but uses instead an adaptive feedback in the architecture of deep convolutional neural networks (CNN). The feedback is based only on available system output measurements and is applied in the encoded low-dimensional dense layers of the encoder-decoder CNNs. First, we develop an inverse model of a complex accelerator system to map output beam measurements to input beam distributions, while both the accelerator components and the unknown input beam distribution vary rapidly with time. We then demonstrate our method on experimental measurements of the input and output beam distributions of the HiRES ultra-fast electron diffraction (UED) beam line at Lawrence Berkeley National Laboratory, and showcase its ability for automatic tracking of the time varying photocathode quantum efficiency map. Our method can be successfully used to aid both physics and ML-based surrogate online models to provide non-invasive beam diagnostics.

97 MATHEMATICS AND COMPUTING↗

Inter-well connectivity detection in CO 2 WAG projects using statistical recurrent unit models

Routine well-wise injection and production measurements contain significant information on subsurface structure and properties. Data-driven technology that interprets surface data into subsurface structure or properties can assist operators in making informed decisions by providing a better understanding of field assets. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO 2 EOR projects utilizing the water-alternating-gas (WAG) process. SRU is a special type of recurrent neural network (RNN) that allows for better characterization of temporal trends, by learning various statistics of the input at different time scales. In our application, the complete states (injection rate, pressure and cumulative injection) at injectors and pressure states at producers are fed to SRU as the input and the phase rates at producers are treated as the output. Once the SRU is trained and validated, it is then used to assess the connectivity of each injector to any producer using permutation variable importance method, wherein inputs corresponding to an injector are shuffled and the increase in prediction error at a given producer is recorded as the importance (connectivity metric) of the injector to the producer. This method is tested in both synthetic and field-scale cases. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. This significantly improves confidence in our data-driven procedure. The novelty of this work is that it is purely data-driven method and can directly interpret routine surface measurements to intuitive subsurface knowledge. Furthermore, the streamline-based validation procedure provides physics-based backing to the results obtained from data analytics. This study results in a reliable and efficient data analytics framework that is well-suited for large field applications.

42 ENGINEERING↗

Real World Applications of AI/ML in Optimizing Airspace Operations

As National Airspace System (NAS) is going through the Digital Transformation journey, data science and analytics methods can significantly contribute to improving the traditional physics-based decision-making tools. The adoption of AI/ML methods will not only help accelerate Federal Aviation Administration (FAA)’s vision of Info-centric NAS but also contribute to the overall objective of sustainable aviation. AI/ML can improve the ground and airspace operations by enhancing the accuracy of current decision-making tools used by the airlines and the FAA to manage traffic on the ground and in the air. Huge amount of data that gets collected during a flight. AI/ML methods can extract information from this data and provide valuable insights to make better operational decisions. NASA has partnered with the FAA and commercial airlines such as American and Southwest Airlines on this effort and has successfully demonstrated the benefits of using ML in real world environment by reducing delays and optimizing ground operations at the US airports. In 2022 itself, NASA demonstrated real-world benefits (over 24K lbs. of fuel savings, over 76.6K lbs. CO2 emission savings, and several hours of delay savings) by deploying ML based prediction models to optimize ground operations at Dallas/Fort Worth International and Dallas Love Field Airports in Texas. These tools are being deployed on the cloud for broader deployment, adaptability, and scalability. NASA is developed a reference implementation of the cloud-based platform to significantly lower the bar to development and distribution of these digital services for aviation. In this talk, I will share information about the Digital Information Platform project, the novel AI/ML based approaches used for optimizing ground operations and the opportunities to partner with NASA on these demonstrations.

air traffic management↗

Ionic Liquids for Direct Air Capture of CO 2 using Electric‐Field‐Mediated Moisture Gradient Process (Final Technical Report)

The final report provides executive summary, a list of publications, and information on training graduate students and postdoctoral researchers. We carried out computational and experimental research on understanding molecular-level mechanism of how CO 2 is absorbed in a solution containing ethylene glycol as the solvent and KOH as the salt in the presence of ionic liquids and under the influence of electric field. In doing so, we developed an automated high-throughput method which allowed us to measure the solubility of CO 2 in a large number of ionic liquids, considerably speeding up the CO 2 solubility measurement. We also demonstrated how varying the concentration of ionic liquids in ethylene glycol can result in a maximum in ionic conductivity. Reaction of CO 2 and subsequent release results in a 50% reduction when the process is operated at an ionic liquid-ethylene glycol concentration yielding maximum ionic conductivity amongst all the ionic liquid-ethylene glycol combinations studied as a part of this research. We utilized machine learning models to identify unique ionic liquid-solvent combinations with ionic conductivity much higher than that measured for ionic liquid-ethylene glycol combinations. We demonstrated that the rate of CO 2 reaction with KOH in ethylene glycol can be optimized with the type of ionic liquid and its concentration. Overall, the research led to publication of 10 peer-reviewed research articles and several presentations at national conferences. We are also in the process of developing additional manuscripts based on the research carried out as a part of this project. Two graduate students and two postdoctoral researchers were supported on the funding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗