Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference procedures for NMR spectroscopy. Specifically, we use a weighted sum of trigonometric…
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48 results for “Spectroscopy”
Machine Learning approach to muon spectroscopy analysiscond-mat.mtrl-sci
ML PCA detects phase transitions in muon spectroscopy data.
problem Detecting phase transitions in materials using muon spectroscopy data.
method Unsupervised Machine Learning (PCA) applied to asymmetry functions.
result PCA method effectively detects phase transitions in muon spectroscopy experiments.
AI enhances cancer diagnostics using spectroscopy.
problem Early and accurate cancer diagnosis.
method Combining AI with spectroscopy-based techniques.
result AI improves cancer diagnostics speed and safety.
Robust Classification of High-Dimensional Spectroscopy Data Using Deep Learning and Data Synthesiscs.LG
Improved spectroscopy classification with deep learning and synthetic data.
problem Identifying chlorinated solvents in Raman spectra.
method Locally-connected neural network (NN) for binary classification, autoencoder-based outlier detection, and synthetic training data.
result The proposed method outperforms existing algorithms in accuracy and robustness.
This work uses neural density estimation to analyze laser-induced breakdown spectroscopy data, enabling accurate predictions and uncertainty quantification.
problem Inference of probability densities in high-dimensional spectral data is often intractable.
method Normalizing flows on structured spectral latent spaces for density estimation and uncertainty quantification.
result The approach enables generation of realistic spectral samples and accurate prediction of state vectors with well-calibrated uncertainties.
Develops a Bayesian non-parametric approach for signal separation with varying components.
problem Signal separation with varying components across different input locations.
method Augments Gaussian Process Latent Variable Models with weighted sums of pure component signals and incorporates priors for linear weights.
result Framework allows for non-linear variations in signals and incorporates useful priors for linear weights.
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with atomic resolution. However, due to laborious data analysis, a full potential of NMR …
High-dimensional spectroscopy data makes ML models achieve near-perfect accuracy, even when chemical distinctions are absent.
problem Why machine learning models achieve near-perfect accuracy in spectroscopic classification tasks without chemically meaningful features.
method Theoretical analysis grounded in the Feldman-Hajek theorem and concentration of measure, combined with specific experiments on synthetic and real fluorescence spectra.
result Infinitesimal distributional differences in high-dimensional spaces can lead to perfect separability, making models achieve near-perfect accuracy in spectroscopy.
Dynamic Time Warping improves regression accuracy on spectroscopy data.
problem Improving regression accuracy on spectroscopy data with DTW when data is across multiple wavelengths.
method Illustrated DTW's effectiveness on spectroscopy time-series data, showing its benefits in improving regression accuracy when only a single wavelength is considered. DTW combined with k-Nearest Neighbour reveals similarities and differences at the time-series level.
result DTW improves regression accuracy on spectroscopy data, especially when considering a single wavelength.
Active learning improves neutron spectroscopy experiments by automating measurement selection.
problem Efficiently searching for signals in neutron scattering experiments with limited beam time.
method Probabilistic active learning using log-Gaussian processes.
result Automated selection of informative measurements improves experimental efficiency.
This work uses Sylvester normalizing flows for more accurate metabolite quantification in MRS.
problem Challenges in accurate metabolite quantification in MRS due to spectral overlap, low SNR, and artifacts.
method Bayesian inference framework with physics-informed Sylvester normalizing flows.
result Accurate metabolite quantification, well-calibrated uncertainties, and insights into parameter correlations and multi-modal distributions.
PCA improves detection of phase transitions in muon spectroscopy data from various materials.
problem Subtle changes in asymmetry function indicate phase transitions, but existing methods require material-specific knowledge.
method Applied unsupervised PCA to muon spectroscopy asymmetry data from multiple materials.
result PCA can recover phase transition indicators and improve detection of material-specific variations.
The spectroscopy measurement is one of main pathways for exploring and understanding the nature. Today, it seems that racing artificial intelligence will remould its styles. The algorithms contained in huge neural networks are capable of substituting many of expensive and complex components of spectrum instruments. In …
Optimizes tensor completion using geodesics on Segre manifolds.
problem Incomplete tensor data in recommender systems and spectroscopy.
method Riemannian conjugate gradient optimization with explicit geodesic expressions.
result Recovery of tensor decomposition from as little as 10% of data.
RAMANMETRIX: a delightful way to analyze Raman spectraphysics.data-an
RAMANMETRIX simplifies Raman spectroscopy data analysis.
problem Complexity of Raman spectroscopy data processing.
method User-friendly software with chemometric analysis workflow.
result Facilitates integration of Raman spectroscopy into clinical routines.
Currently there is no validated objective measure of pain. Recent neuroimaging studies have explored the feasibility of using functional near-infrared spectroscopy (fNIRS) to measure alterations in brain function in evoked and ongoing pain. In this study, we applied multi-task machine learning methods to derive a pract…
Recognizing an object's material can inform a robot on the object's fragility or appropriate use. To estimate an object's material during manipulation, many prior works have explored the use of haptic sensing. In this paper, we explore a technique for robots to estimate the materials of objects using spectroscopy. We d…
Log-Gaussian Gamma Processes for Training Bayesian Neural Networks in Raman and CARS Spectroscopiesstat.AP
Proposes a method for training Bayesian neural networks using synthetic data from Raman and CARS spectra.
problem Limited real observations in Raman and CARS spectroscopy.
method Log-Gaussian Gamma Processes and Bayesian Neural Networks.
result Trained Bayesian neural networks provide accurate estimates of Raman and CARS spectra with uncertainty quantification.
High-dimensional data common in genomics, proteomics, and chemometrics often contains complicated correlation structures. Recently, partial least squares (PLS) and Sparse PLS methods have gained attention in these areas as dimension reduction techniques in the context of supervised data analysis. We introduce a framewo…
According to a recent investigation, an estimated 33-50% of the world's coral reefs have undergone degradation, believed to be as a result of climate change. A strong driver of climate change and the subsequent environmental impact are greenhouse gases such as methane. However, the exact relation climate change has to …
New method speeds up NIR spectroscopy calibration by 400x.
problem Efficient preprocessing selection in NIR spectroscopy.
method Operator-adaptive PLS and Ridge regression.
result Significant reduction in fitting time with comparable prediction quality.
MSFA clusters high-dimensional spatial data using spline-based covariance structures.
problem Clustering high-dimensional spatial data with flexible covariance structures.
method Mixture of spatial factor analyzers with spline-based covariance and matrix variate factor analyzers for dimensionality reduction.
result Proposed models accurately infer and differentiate distinct spatial patterns in tensor-variate data.
Unified method for simultaneous denoising and clustering.
problem Clustering noisy signals.
method Sparse convex wavelet clustering with fusion and group-sparse penalties.
result Unified approach that denoises and clusters simultaneously.
Raman spectroscopy's capability to provide meaningful composition predictions is heavily reliant on a pre-processing step to remove insignificant spectral variation. This is crucial in biofluid analysis. Widespread adoption of diagnostics using Raman requires a robust model which can withstand routine spectra discrepan…
Logistic regression with wavelets achieves bacterial infection detection accuracy.
problem Interpreting complex biomedical signal models for high-stakes decisions.
method Wavelet features and knockoff variables for feature selection.
result Logistic regression outperforms neural networks in bacterial infection detection.
CNN identifies AGN host galaxies from Sloan Digital Sky Survey data.
problem Identifying AGN host galaxies using traditional methods is time-consuming.
method Trained a convolutional neural network on 210,000 galaxies.
result CNN can distinguish AGN host galaxies from non-active galaxies.
This paper presents a study in task-oriented approach to stroke rehabilitation by controlling a haptic device via near-infrared spectroscopy-based brain-computer interface (BCI). The task is to command the haptic device to move in opposing directions of leftward and rightward movement. Our study consists of data acquis…
This study assesses the reproducibility of 1H-MRS scans across different vendors and sessions.
problem Lack of harmonization in magnetic resonance spectroscopy protocols among vendors.
method Analysis of CV and ICC for within- and between-sessions, and correlation coefficients for across machines.
result Metabolite concentrations are highly reproducible across different vendors and sessions.
Hankel Matrix Nuclear Norm Regularized Tensor Completion for -dimensional Exponential Signalsstat.ML
Signals are generally modeled as a superposition of exponential functions in spectroscopy of chemistry, biology and medical imaging. For fast data acquisition or other inevitable reasons, however, only a small amount of samples may be acquired and thus how to recover the full signal becomes an active research topic. Bu…
We propose a novel exponentially-modified Gaussian (EMG) mixture residual model. The EMG mixture is well suited to model residuals that are contaminated by a distribution with positive support. This is in contrast to commonly used robust residual models, like the Huber loss or , which assume a symmetric contami…
Multi-label Classification with Optimal Thresholding for Multi-composition Spectroscopic Analysiscs.LG
In this paper, we implement multi-label neural networks with optimal thresholding to identify gas species among a multi gas mixture in a cluttered environment. Using infrared absorption spectroscopy and tested on synthesized spectral datasets, our approach outperforms conventional binary relevance - partial least squar…
Analytical results for uncertainty propagation through trained machine learning regression modelscs.LG
The paper derives uncertainty quantification for ML models used in metrology.
problem Uncertainty quantification for ML models in metrology applications.
method Analytical expressions for mean and variance of model output are derived for various ML models.
result The derived expressions cover multiple ML models and are validated against Monte Carlo methods.
Human-Expert-Level Brain Tumor Detection Using Deep Learning with Data Distillation and Augmentationcs.CV
Deep learning improves brain tumor detection with few data.
problem Scarce training data and data corruption in medical diagnosis.
method Data distillation and augmentation to improve deep neural network training.
result Reaches human expert-level accuracy with just a few thousand training examples.
This work demonstrates the execution of a novel process model for knowledge discovery and data mining for metabolomics (MeKDDaM). It aims to illustrate MeKDDaM process model applicability using four different real-world applications and to highlight its strengths and unique features. The demonstrated applications provi…
LatentNN corrects neural network attenuation bias in astronomical data.
problem Neural networks underestimate extreme values due to measurement errors.
method Jointly optimizes network parameters and latent input values.
result LatentNN reduces attenuation bias across various signal-to-noise ratios.
Bayesian model clusters brain activity time series.
problem Heterogeneous multivariate time series in brain imaging.
method Group-based Bayesian mixture of smoothing splines with covariate effects.
result Distinct brain activity patterns identified.
New approach combines PCA and t-sne for better data analysis.
problem Multiscale complexity in high-dimensional data.
method Multiscale joint characterization using PCA and t-sne.
result Joint characterization detects signals not seen by PCA or t-sne alone.
Rapid identification of bacteria is essential to prevent the spread of infectious disease, help combat antimicrobial resistance, and improve patient outcomes. Raman optical spectroscopy promises to combine bacterial detection, identification, and antibiotic susceptibility testing in a single step. However, achieving cl…
Convolutional neural networks (CNN) have been shown to provide a good solution for classification problems that utilize data obtained from vibrational spectroscopy. Moreover, CNNs are capable of identification from noisy spectra without the need for additional preprocessing. However, their application in practical spec…
Study compares data-driven vs model-based MRS quantification strategies, focusing on resilience to out-of-distribution effects.
problem Resilience to out-of-distribution effects in data-driven MRS quantification.
method Compared three data-driven strategies (supervised regression, self-supervised learning, test-time adaptation) against model-based fitting tools.
result Test-time adaptation proved most resilient to out-of-distribution effects, while self-supervised learning achieved intermediate performance.
A new method interprets astrophysical spectra using geometric paths to distinguish line profiles.
problem Tackling the indistinguishability of spectral line profiles under scalar summaries.
method Introduces a geometric representation of line profiles using rough path theory, mapping profiles to a common velocity grid and defining descriptors from path properties.
result Compact descriptors separate morphologies with similar scalar summaries, revealing ordered line structures.
Machine learning methods have found many applications in Raman spectroscopy, especially for the identification of chemical species. However, almost all of these methods require non-trivial preprocessing such as baseline correction and/or PCA as an essential step. Here we describe our unified solution for the identifica…
Paper quantifies uncertainties in EIS spectra of SOFCs, proposing VB method for online monitoring.
problem Distortions in EIS spectra due to disturbances, drifts, and sensor noise.
method Proposes variational Bayes (VB) method for quantifying spectral uncertainty in EIS of SOFCs.
result VB method provides approximate distributions of ECM parameters with low computational load.
Cycle-StarNet bridges theory and data by adapting synthetic spectra to observational data.
problem Lack of consistency between theoretical stellar models and observational data.
method Hybrid generative domain adaptation using unsupervised learning on large spectroscopic surveys.
result Improved spectral fitting and reduced gap between synthetic and observational data.
Paper proves min-vol NMF robust to noise under expanded condition.
problem Robustness of min-vol NMF to noise.
method Proved robustness under expanded sufficiently scattered condition.
result Proves min-vol NMF identifies groundtruth factors in noise.
This paper describes a pattern recognition approach aiming to estimate fuel cell duration time from electrochemical impedance spectroscopy measurements. It consists in first extracting features from both real and imaginary parts of the impedance spectrum. A parametric model is considered in the case of the real part, w…
Frequency estimation is a fundamental problem in signal processing, with applications in radar imaging, underwater acoustics, seismic imaging, and spectroscopy. The goal is to estimate the frequency of each component in a multisinusoidal signal from a finite number of noisy samples. A recent machine-learning approach u…
A spin network is a cubic ribbon graph labeled by representations of . Spin networks are important in various areas of Mathematics (3-dimensional Quantum Topology), Physics (Angular Momentum, Classical and Quantum Gravity) and Chemistry (Atomic Spectroscopy). The evaluation of a spin network is an integ…