Deep learning in analytical chemistry

Automated Plasmonic Resonance Scattering Imaging Analysis via Deep Learning

(2021) Ming Ke Song et al.   ANALYTICAL CHEMISTRY

Deep Learning-Based Annotation Transfer between Molecular Imaging Modalities: An Automated Workflow for Multimodal Data Integration

(2021) Alan M. Race et al.   ANALYTICAL CHEMISTRY

Taking the leap between analytical chemistry and artificial intelligence: A tutorial review

(2021) Lucas B. Ayres et al.   ANALYTICA CHIMICA ACTA

Sensitivity and generalized analytical sensitivity expressions for quantitative analysis using convolutional neural networks

(2021) Kourosh Shariat et al.   ANALYTICA CHIMICA ACTA

Hyperspectral technique combined with deep learning algorithm for detection of compound heavy metals in lettuce

(2020) Zhou xin et al.   FOOD CHEMISTRY

Near real-time intraoperative brain tumor diagnosis using stimulated Raman histology and deep neural networks

(2020) Todd C. Hollon et al.   NATURE MEDICINE

Fundamentals of Recurrent Neural Network (RNN) and Long Short-Term Memory (LSTM) network

(2020) Alex Sherstinsky   PHYSICA D-NONLINEAR PHENOMENA

Investigation of noncovalent interactions between peptides with potential intrinsic sequence patterns by mass spectrometry

(2020) Shutong Yang et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Machine Learning Classifies Core and Outer Fucosylation of N-Glycoproteins Using Mass Spectrometry

(2020) Heeyoun Hwang et al.   Scientific Reports

Finding Hidden Signals in Chemical Sensors Using Deep Learning

(2020) Soo-Yeon Cho et al.   ANALYTICAL CHEMISTRY

NormAE: Deep Adversarial Learning Model to Remove Batch Effects in Liquid Chromatography Mass Spectrometry-Based Metabolomics Data

(2020) Zhiwei Rong et al.   ANALYTICAL CHEMISTRY

Review and Prospect: Deep Learning in Nuclear Magnetic Resonance Spectroscopy

(2020) Dicheng Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

(2020) C. D. Rankine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deep Learning Driven GC-MS Library Search and Its Application for Metabolomics

(2020) Dmitriy D. Matyushin et al.   ANALYTICAL CHEMISTRY

Developing deep learning based regression approaches for determination of chemical compositions in dry black goji berries (Lycium ruthenicum Murr.) using near-infrared hyperspectral imaging

(2020) Chu Zhang et al.   FOOD CHEMISTRY

Application of neural networks for classifying softwood species using near infrared spectroscopy

(2020) Sang-Yun Yang et al.   JOURNAL OF NEAR INFRARED SPECTROSCOPY

An autoencoder and artificial neural network-based method to estimate parity status of wild mosquitoes from near-infrared spectra

(2020) Masabho P. Milali et al.   PLoS One

A laser-induced breakdown spectroscopy multi-component quantitative analytical method based on a deep convolutional neural network

(2020) Lu-Ning Li et al.   SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY

Machine learning based on holographic scattering spectrum for mixed pollutants analysis

(2020) Qiannan Duan et al.   ANALYTICA CHIMICA ACTA

Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently

(2020) Douglas B. Kell et al.   BIOCHEMICAL JOURNAL

Virus detection using nanoparticles and deep neural network–enabled smartphone system

(2020) Mohamed S. Draz et al.   Science Advances

DeepReI: Deep learning-based gas chromatographic retention index predictor

(2020) Tomáš Vrzal et al.   ANALYTICA CHIMICA ACTA

Rapid on-site identification of pesticide residues in tea by one-dimensional convolutional neural network coupled with surface-enhanced Raman scattering

(2020) Jiaji Zhu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

DeepSpectra: An end-to-end deep learning approach for quantitative spectral analysis

(2019) Xiaolei Zhang et al.   ANALYTICA CHIMICA ACTA

Intact metabolite spectrum mining by deep learning in proton magnetic resonance spectroscopy of the brain

(2019) Hyeong Hun Lee et al.   MAGNETIC RESONANCE IN MEDICINE

Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS

(2019) Pier-Luc Plante et al.   ANALYTICAL CHEMISTRY

Speeding Up the Line-Scan Raman Imaging of Living Cells by Deep Convolutional Neural Network

(2019) Hao He et al.   ANALYTICAL CHEMISTRY

A Review of Recurrent Neural Networks: LSTM Cells and Network Architectures

(2019) Yong Yu et al.   NEURAL COMPUTATION

Using deep learning to evaluate peaks in chromatographic data

(2019) Anne Bech Risum et al.   TALANTA

Deep learning for vibrational spectral analysis: Recent progress and a practical guide

(2019) Jie Yang et al.   ANALYTICA CHIMICA ACTA

Deep Learning Approach for Enhanced Detection of Surface Plasmon Scattering

(2019) Gwiyeong Moon et al.   ANALYTICAL CHEMISTRY

Deep Learning-Assisted Three-Dimensional Fluorescence Difference Spectroscopy for Identification and Semiquantification of Illicit Drugs in Biofluids

(2019) Li Ju et al.   ANALYTICAL CHEMISTRY

Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

(2019) Shuai Liu et al.   Journal of Physical Chemistry Letters

Unsupervised word embeddings capture latent knowledge from materials science literature

(2019) Vahe Tshitoyan et al.   NATURE

Deep Neural Networks for Classification of LC-MS Spectral Peaks

(2019) Edward D. Kantz et al.   ANALYTICAL CHEMISTRY

Accelerated Nuclear Magnetic Resonance Spectroscopy with Deep Learning

(2019) Xiaobo Qu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Steroid identification via deep learning retention time predictions and two-dimensional gas chromatography-high resolution mass spectrometry

(2019) Giuseppe Marco Randazzo et al.   JOURNAL OF CHROMATOGRAPHY A

Machine learning algorithm validation with a limited sample size

(2019) Andrius Vabalas et al.   PLoS One

Convolutional decoding of thermographic images to locate and quantify honey adulterations

(2019) Manuel Izquierdo et al.   TALANTA

Deep Learning for the Precise Peak Detection in High-Resolution LC–MS Data

(2019) Arsenty D. Melnikov et al.   ANALYTICAL CHEMISTRY

Deep learning for geographical discrimination of Panax notoginseng with directly near-infrared spectra image

(2019) Jian-E Dong et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Application of deep learning and near infrared spectroscopy in cereal analysis

(2019) Ba Tuan Le   VIBRATIONAL SPECTROSCOPY

The METLIN small molecule dataset for machine learning-based retention time prediction

(2019) Xavier Domingo-Almenara et al.   Nature Communications

Phenotypic Antimicrobial Susceptibility Testing with Deep Learning Video Microscopy

(2018) Hui Yu et al.   ANALYTICAL CHEMISTRY

NMRNet: a deep learning approach to automated peak picking of protein NMR spectra

(2018) Piotr Klukowski et al.   BIOINFORMATICS

Improved Peptide Retention Time Prediction in Liquid Chromatography through Deep Learning

(2018) Chunwei Ma et al.   ANALYTICAL CHEMISTRY

Setting Up a Surface-Enhanced Raman Scattering Database for Artificial-Intelligence-Based Label-Free Discrimination of Tumor Suppressor Genes

(2018) Huayi Shi et al.   ANALYTICAL CHEMISTRY

Deep Learning Enables High-Throughput Analysis of Particle-Aggregation-Based Biosensors Imaged Using Holography

(2018) Yichen Wu et al.   ACS Photonics

Deep Convolutional Neural Networks for Image Classification: A Comprehensive Review

(2017) Waseem Rawat et al.   NEURAL COMPUTATION

Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer

(2017) Paolo Inglese et al.   Chemical Science

Recent developments in computer vision-based analytical chemistry: A tutorial review

(2015) Luis Fermín Capitán-Vallvey et al.   ANALYTICA CHIMICA ACTA

Fluorescence spectroscopy as a potential metabonomic tool for early detection of colorectal cancer

(2011) Anders Juul Lawaetz et al.   Metabolomics