(Q31108309)

19 February 2018

title

Advanced Multidimensional Separations in Mass Spectrometry: Navigating the Big Data Deluge (English)

1 reference

19 February 2018

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1

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19 February 2018

author name string

John A McLean

series ordinal

2

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19 February 2018

language of work or name

1 reference

30 March 2016

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19 February 2018

Annual Review of Analytical Chemistry

published in

1 reference

19 February 2018

volume

9

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19 February 2018

issue

1

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19 February 2018

page(s)

387-409

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19 February 2018

Chemoinformatics as a Theoretical Chemistry Discipline

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14 July 2018

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25 November 2018

12 December 2020

APP: an Automated Proteomics Pipeline for the analysis of mass spectrometry data based on multiple open access tools.

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14 July 2018

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14 July 2018

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Processing shotgun proteomics data on the Amazon cloud with the trans-proteomic pipeline

14 July 2018

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Three-dimensional imaging of lipids and metabolites in tissues by nanospray desorption electrospray ionization mass spectrometry

14 July 2018

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Bioinformatics: the next frontier of metabolomics

14 July 2018

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Application of desorption electrospray ionization mass spectrometry imaging in breast cancer margin analysis

14 July 2018

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Making proteomics data accessible and reusable: current state of proteomics databases and repositories

14 July 2018

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High throughput screening of enzyme activity with mass spectrometry imaging

14 July 2018

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Interactive XCMS Online: simplifying advanced metabolomic data processing and subsequent statistical analyses

14 July 2018

1 reference

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Metabolomic data streaming for biology-dependent data acquisition

14 July 2018

1 reference

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Mass-spectrometry-based draft of the human proteome

14 July 2018

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A draft map of the human proteome

14 July 2018

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Phenotypic mapping of metabolic profiles using self-organizing maps of high-dimensional mass spectrometry data

14 July 2018

1 reference

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Large-scale collision cross-section profiling on a traveling wave ion mobility mass spectrometer.

14 July 2018

1 reference

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The power of ion mobility-mass spectrometry for structural characterization and the study of conformational dynamics

14 July 2018

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Ion mobility derived collision cross sections to support metabolomics applications.

14 July 2018

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Conformational ordering of biomolecules in the gas phase: nitrogen collision cross sections measured on a prototype high resolution drift tube ion mobility-mass spectrometer.

14 July 2018

1 reference

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Data-driven medicinal chemistry in the era of big data

14 July 2018

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Critical assessment of methods of protein structure prediction (CASP)--round x

14 July 2018

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Ion mobility analysis of molecular dynamics

14 July 2018

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High resolution mass spectrometry based techniques at the crossroads of metabolic pathways

14 July 2018

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Crowdsourcing natural products discovery to access uncharted dimensions of fungal metabolite diversity

14 July 2018

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Self-organizing maps: a versatile tool for the automatic analysis of untargeted imaging datasets

14 July 2018

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The ChEMBL bioactivity database: an update

14 July 2018

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DrugBank 4.0: shedding new light on drug metabolism

14 July 2018

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OpenMSI: a high-performance web-based platform for mass spectrometry imaging

14 July 2018

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Ion Mobility-Mass Correlation Trend Line Separation of Glycoprotein Digests without Deglycosylation

14 July 2018

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The Influence of Drift Gas Composition on the Separation Mechanism in Traveling Wave Ion Mobility Spectrometry: Insight from Electrodynamic Simulations

14 July 2018

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Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

14 July 2018

1 reference

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Analysis of tissue specimens by matrix-assisted laser desorption/ionization imaging mass spectrometry in biological and clinical research.

14 July 2018

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Visualization and virtual screening of the chemical universe database GDB-17.

14 July 2018

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PROTEINCHALLENGE: crowd sourcing in proteomics analysis and software development

14 July 2018

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A view from above: cloud plots to visualize global metabolomic data

14 July 2018

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HMDB 3.0--The Human Metabolome Database in 2013

14 July 2018

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Ion mobility spectrometry-mass spectrometry (IMS-MS) of small molecules: separating and assigning structures to ions

14 July 2018

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14 July 2018

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14 July 2018

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Exploring three-dimensional matrix-assisted laser desorption/ionization imaging mass spectrometry data: three-dimensional spatial segmentation of mouse kidney

14 July 2018

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XCMS Online: a web-based platform to process untargeted metabolomic data

14 July 2018

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14 July 2018

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Improved mass defect model for theoretical tryptic peptides

14 July 2018

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Ion mobility-mass spectrometry for structural proteomics

14 July 2018

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Increased Diels-Alderase activity through backbone remodeling guided by Foldit players

14 July 2018

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Understanding and classifying metabolite space and metabolite-likeness

14 July 2018

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High-resolution structure of a retroviral protease folded as a monomer

14 July 2018

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Algorithm discovery by protein folding game players

14 July 2018

1 reference

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Mass-defect filtering of isotope signatures to reveal the source of chlorinated palm oil contaminants

14 July 2018

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Crystal structure of a monomeric retroviral protease solved by protein folding game players

14 July 2018

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Imaging mass spectrometry in microbiology

14 July 2018

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Examining troughs in the mass distribution of all theoretically possible tryptic peptides.

14 July 2018

1 reference

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Advances in structure elucidation of small molecules using mass spectrometry

14 July 2018

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mzServer: web-based programmatic access for mass spectrometry data analysis

14 July 2018

1 reference

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Improving Mass Defect Filters for Human Proteins

14 July 2018

1 reference

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Method for the identification of lipid classes based on referenced Kendrick mass analysis

14 July 2018

1 reference

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The Spectral Game: leveraging Open Data and crowdsourcing for education

14 July 2018

1 reference

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Practically useful: what the Rosetta protein modeling suite can do for you

14 July 2018

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On-tissue protein identification and imaging by MALDI-ion mobility mass spectrometry.

14 July 2018

1 reference

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Proteomics data repositories

14 July 2018

1 reference

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Analysis of quaternary ammonium compounds in estuarine sediments by LC-ToF-MS: very high positive mass defects of alkylamine ions as powerful diagnostic tools for identification and structural elucidation

14 July 2018

1 reference

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On-chip technologies for multidimensional separations

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Characterizing ion mobility-mass spectrometry conformation space for the analysis of complex biological samples

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Challenges and developments in tandem mass spectrometry based clinical metabolomics

14 July 2018

1 reference

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Increasing the mass accuracy of high-resolution LC-MS data using background ions: a case study on the LTQ-Orbitrap

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Assessing the dynamic range and peak capacity of nanoflow LC-FAIMS-MS on an ion trap mass spectrometer for proteomics

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Mass spectrometry in systems biology: an overview.

14 July 2018

1 reference

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The impact of next-generation sequencing technology on genetics

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Informatics and computational strategies for the study of lipids.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

UPLC-ESI-TOFMS-based metabolomics and gene expression dynamics inspector self-organizing metabolomic maps as tools for understanding the cellular response to ionizing radiation.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Peak capacity in unidimensional chromatography

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Ion mobility spectrometry-mass spectrometry performance using electrodynamic ion funnels and elevated drift gas pressures

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Assessing the peak capacity of IMS-IMS separations of tryptic peptide ions in He at 300 K.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

HMDB: the Human Metabolome Database

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Basic overview of chemoinformatics

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Detection and characterization of metabolites in biological matrices using mass defect filtering of liquid chromatography/high resolution mass spectrometry data

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Physically realistic homology models built with ROSETTA can be more accurate than their templates

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Accessible proteomics space and its implications for peak capacity for zero-, one- and two-dimensional separations coupled with FT-ICR and TOF mass spectrometry

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Antibody-based proteomics for human tissue profiling

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Navigating chemical space for biology and medicine

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Systems biology and new technologies enable predictive and preventative medicine.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Applications of a travelling wave-based radio-frequency-only stacked ring ion guide

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Petroleomics: the next grand challenge for chemical analysis

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Ion suppression in mass spectrometry

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Mass spectrometry-based proteomics

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

The Protein Information Resource

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Informatics and hypothesis-driven research

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Kendrick mass defect spectrum: a compact visual analysis for ultrahigh-resolution broadband mass spectra

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Chemography: the art of navigating in chemical space.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Quantitative analysis of multivariate data using artificial neural networks: a tutorial review and applications to the deconvolution of pyrolysis mass spectra.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

The art and practice of structure-based drug design: A molecular modeling perspective

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Comprehensive three-dimensional separation of peptides using size exclusion chromatography/reversed phase liquid chromatography/optically gated capillary zone electrophoresis

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

ProteoCloud: a full-featured open source proteomics cloud computing pipeline.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

The use of mass defect in modern mass spectrometry.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

High-throughput screening of small molecule libraries using SAMDI mass spectrometry

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Mass spectrometry and informatics: distribution of molecules in the PubChem database and general requirements for mass accuracy in surface analysis

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Parts-per-billion Fourier transform ion cyclotron resonance mass measurement accuracy with a "walking" calibration equation.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Extracting metabolite ions out of a matrix background by combined mass defect, neutral loss and isotope filtration

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Averagine-scaling analysis and fragment ion mass defect labeling in peptide mass spectrometry

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5763907

Determination of monoisotopic masses and ion populations for large biomolecules from resolved isotopic distributions

25 November 2018

1 reference

12 December 2020

1 reference

12 December 2020

Mapping proteins with spatial proteomics

1 reference

12 December 2020

Two-dimensional separations: concept and promise

1 reference

12 December 2020

Theory of peak capacity in gradient elution

1 reference

12 December 2020

High-Mass-Measurement Accuracy and 100 Sequence Coverage of Enzymatically Digested Bovine Serum Albumin from an ESI-FTICR Mass Spectrum

1 reference

12 December 2020

ChemSpider: An Online Chemical Information Resource

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/ED100697W

10.1146/ANNUREV-ANCHEM-071015-041734

10 July 2022

Identifiers

DOI

1 reference

19 February 2018

PMC publication ID

5763907

1 reference

19 February 2018

PubMed publication ID

27306312

1 reference

19 February 2018