Standardization of complex biologically derived spectrochemical datasets

Clinical applications of infrared and Raman spectroscopy: state of play and future challenges

(2018) Matthew J. Baker et al.   ANALYST

Potential of mid-infrared spectroscopy as a non-invasive diagnostic test in urine for endometrial or ovarian cancer

(2018) Maria Paraskevaidi et al.   ANALYST

Functional Single-Cell Approach to Probing Nitrogen-Fixing Bacteria in Soil Communities by Resonance Raman Spectroscopy with 15N2 Labeling

(2018) Li Cui et al.   ANALYTICAL CHEMISTRY

Phenotyping Metastatic Brain Tumors Applying Spectrochemical Analyses: Segregation of Different Cancer Types

(2018) Danielle Bury et al.   ANALYTICAL LETTERS

Infrared spectroscopy as a tool for the assessment of soil biological quality in agricultural soils under contrasting management practices

(2018) F. Comino et al.   ECOLOGICAL INDICATORS

Aluminium foil as an alternative substrate for the spectroscopic interrogation of endometrial cancer

(2018) Maria Paraskevaidi et al.   Journal of Biophotonics

A comparative evaluation of outlier detection algorithms: Experiments and analyses

(2018) Rémi Domingues et al.   PATTERN RECOGNITION

Calibration transfer of a Raman spectroscopic quantification method for the assessment of liquid detergent compositions from at-line laboratory to in-line industrial scale

(2018) D. Brouckaert et al.   TALANTA

Blood-based near-infrared spectroscopy for the rapid low-cost detection of Alzheimer's disease

(2018) Maria Paraskevaidi et al.   ANALYST

Discrimination Analysis of Blood Plasma Associated with Alzheimer's Disease Using Vibrational Spectroscopy

(2018) Pedro Carmona et al.   JOURNAL OF ALZHEIMERS DISEASE

Screening wavelengths with consistent and stable signals to realize calibration model transfer of near infrared spectra

(2018) Lijun Ni et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Levels of Organochlorine Pesticides Are Associated with Amyloid Aggregation in Apex Avian Brains

(2017) Kelly A. Heys et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Calibration transfer across near infrared spectrometers for measuring hematocrit in the blood of grazing cattle

(2017) Xuan Luo et al.   JOURNAL OF NEAR INFRARED SPECTROSCOPY

Cancer imaging using surface-enhanced resonance Raman scattering nanoparticles

(2017) Stefan Harmsen et al.   Nature Protocols

Differential diagnosis of Alzheimer’s disease using spectrochemical analysis of blood

(2017) Maria Paraskevaidi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Comparison of Benchtop Fourier-Transform (FT) and Portable Grating Scanning Spectrometers for Determination of Total Soluble Solid Contents in Single Grape Berry (Vitis vinifera L.) and Calibration Transfer

(2017) et al.   SENSORS

Multivariate calibration transfer between two different types of multisensor systems

(2017) Maria Khaydukova et al.   SENSORS AND ACTUATORS B-CHEMICAL

Calibration transfer between different analytical methods

(2017) Vitaly Panchuk et al.   TALANTA

A novel calibration strategy based on background correction for quantitative circular dichroism spectroscopy

(2017) Qi Zuo et al.   TALANTA

Serum-infrared spectroscopy is suitable for diagnosis of atherosclerosis and its clinical manifestations

(2017) Andreas S. Peters et al.   VIBRATIONAL SPECTROSCOPY

Towards an improvement of model transferability for Raman spectroscopy in biological applications

(2017) Shuxia Guo et al.   VIBRATIONAL SPECTROSCOPY

A Multivariate Control Chart Approach for Calibration Transfer between NIR Spectrometers for Simultaneous Determination of Rifampicin and Isoniazid in Pharmaceutical Formulation

(2017) Eduardo Wagner Vasconcelos de Andrade et al.   Current Analytical Chemistry

Monitoring osteoarthritis progression using near infrared (NIR) spectroscopy

(2017) Isaac O. Afara et al.   Scientific Reports

ATR-FTIR spectroscopy coupled with chemometric analysis discriminates normal, borderline and malignant ovarian tissue: classifying subtypes of human cancer

(2016) Georgios Theophilou et al.   ANALYST

Calibration transfer via an extreme learning machine auto-encoder

(2016) Wo-Ruo Chen et al.   ANALYST

Attenuated total reflection Fourier-transform infrared (ATR-FTIR) imaging of tissues and live cells

(2016) K. L. Andrew Chan et al.   CHEMICAL SOCIETY REVIEWS

Spectral pre and post processing for infrared and Raman spectroscopy of biological tissues and cells

(2016) Hugh J. Byrne et al.   CHEMICAL SOCIETY REVIEWS

Fundamental developments in infrared spectroscopic imaging for biomedical applications

(2016) Michael Pilling et al.   CHEMICAL SOCIETY REVIEWS

Developing and understanding biofluid vibrational spectroscopy: a critical review

(2016) Matthew J. Baker et al.   CHEMICAL SOCIETY REVIEWS

Clinical instrumentation and applications of Raman spectroscopy

(2016) Isaac Pence et al.   CHEMICAL SOCIETY REVIEWS

Circular dichroism spectroscopy of membrane proteins

(2016) A. J. Miles et al.   CHEMICAL SOCIETY REVIEWS

Biofluid infrared spectro-diagnostics: pre-analytical considerations for clinical applications

(2016) L. Lovergne et al.   FARADAY DISCUSSIONS

Multi-centre Raman spectral mapping of oesophageal cancer tissues: a study to assess system transferability

(2016) M. Isabelle et al.   FARADAY DISCUSSIONS

Initialization of K-modes clustering using outlier detection techniques

(2016) Feng Jiang et al.   INFORMATION SCIENCES

Brain tumour differentiation: rapid stratified serum diagnostics via attenuated total reflection Fourier-transform infrared spectroscopy

(2016) James R. Hands et al.   JOURNAL OF NEURO-ONCOLOGY

Raman spectroscopy in forensic analysis: identification of cocaine and other illegal drugs of abuse

(2016) Ciro Augusto Fernandes de Oliveira Penido et al.   JOURNAL OF RAMAN SPECTROSCOPY

A label-free approach by infrared spectroscopic imaging for interrogating the biochemistry of diabetic nephropathy progression

(2016) Vishal K. Varma et al.   KIDNEY INTERNATIONAL

Transfer of multivariate regression models between high-resolution NMR instruments: application to authenticity control of sunflower lecithin

(2016) Yulia B. Monakhova et al.   MAGNETIC RESONANCE IN CHEMISTRY

Use of Fourier-transform infrared spectroscopy in the diagnosis of rheumatoid arthritis: a pilot study

(2016) Lukasz Lechowicz et al.   MOLECULAR BIOLOGY REPORTS

Using Raman spectroscopy to characterize biological materials

(2016) Holly J Butler et al.   Nature Protocols

Vocabulary of concepts and terms in chemometrics (IUPAC Recommendations 2016)

(2016) David B. Hibbert   PURE AND APPLIED CHEMISTRY

Visible-absorption spectroscopy as a biomarker to predict treatment response and prognosis of surgically resected esophageal cancer

(2016) Pei-Wen Yang et al.   Scientific Reports

Biofluid infrared spectro-diagnostics: pre-analytical considerations for clinical applications

(2016) L. Lovergne et al.   FARADAY DISCUSSIONS

Multi-centre Raman spectral mapping of oesophageal cancer tissues: a study to assess system transferability

(2016) M. Isabelle et al.   FARADAY DISCUSSIONS

Marker-free automated histopathological annotation of lung tumour subtypes by FTIR imaging

(2015) Frederik Großerueschkamp et al.   ANALYST

Label-free surface-enhanced Raman spectroscopy of biofluids: fundamental aspects and diagnostic applications

(2015) Alois Bonifacio et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Vibrational spectroscopic analysis of peripheral blood plasma of patients with Alzheimer’s disease

(2015) Pedro Carmona et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Determination and analytical validation of creatinine content in serum using image analysis by multivariate transfer calibration procedures

(2015) Camilo de Lelis Medeiros de Morais et al.   Analytical Methods

1H-NMR urinary metabolomic profiling for diagnosis of gastric cancer

(2015) Angela W Chan et al.   BRITISH JOURNAL OF CANCER

Applications of Near-infrared Spectroscopy in Food Safety Evaluation and Control: A Review of Recent Research Advances

(2015) Jia-Huan Qu et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Visible spectroscopy calibration transfer model in determining pH of Sala mangoes

(2015) O.K.M. Yahaya et al.   Journal of Instrumentation

Classification of malignant and benign tumors of the lung by infrared spectral histopathology (SHP)

(2015) Ali Akalin et al.   LABORATORY INVESTIGATION

Deep learning

(2015) Yann LeCun et al.   NATURE

Vibrational spectroscopic image analysis of biological material using multivariate curve resolution–alternating least squares (MCR-ALS)

(2015) Judith Felten et al.   Nature Protocols

Obtaining information about protein secondary structures in aqueous solution using Fourier transform IR spectroscopy

(2015) Huayan Yang et al.   Nature Protocols

Accurate secondary structure prediction and fold recognition for circular dichroism spectroscopy

(2015) András Micsonai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Standardization of near infrared spectra based on multi-task learning

(2015) Binfeng Yu et al.   SPECTROSCOPY LETTERS

A biospectroscopic analysis of human prostate tissue obtained from different time periods points to a trans-generational alteration in spectral phenotype

(2015) Georgios Theophilou et al.   Scientific Reports

Lung cancer diagnosis and staging with endobronchial ultrasound-guided transbronchial needle aspiration compared with conventional approaches: an open-label, pragmatic, randomised controlled trial

(2015) Neal Navani et al.   Lancet Respiratory Medicine

Surface-enhanced Raman spectroscopy of blood plasma and serum using Ag and Au nanoparticles: a systematic study

(2014) Alois Bonifacio et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Detection and Quantification of Early-Stage Malaria Parasites in Laboratory Infected Erythrocytes by Attenuated Total Reflectance Infrared Spectroscopy and Multivariate Analysis

(2014) Aazam Khoshmanesh et al.   ANALYTICAL CHEMISTRY

Principal component analysis

(2014) Rasmus Bro et al.   Analytical Methods

Vibrational spectroscopy of biofluids for disease screening or diagnosis: translation from the laboratory to a clinical setting

(2014) Alana L. Mitchell et al.   Journal of Biophotonics

Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectral discrimination of brain tumour severity from serum samples

(2014) James R. Hands et al.   Journal of Biophotonics

Partial least squares discriminant analysis: taking the magic away

(2014) Richard G. Brereton et al.   JOURNAL OF CHEMOMETRICS

Near-Infrared Spectroscopy Predicts Cardiovascular Outcome in Patients With Coronary Artery Disease

(2014) Rohit M. Oemrawsingh et al.   JOURNAL OF THE AMERICAN COLLEGE OF CARDIOLOGY

Using Fourier transform IR spectroscopy to analyze biological materials

(2014) Matthew J Baker et al.   Nature Protocols

Mid-ATR-FTIR Spectroscopic Profiling of HIV/AIDS Sera for Novel Systems Diagnostics in Global Health

(2014) Lungile Sitole et al.   OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY

Histology Verification Demonstrates That Biospectroscopy Analysis of Cervical Cytology Identifies Underlying Disease More Accurately than Conventional Screening: Removing the Confounder of Discordance

(2014) Ketan Gajjar et al.   PLoS One

The Use of FTIR-ATR Spectrometry for Evaluation of Surgical Resection Margin in Colorectal Cancer: A Pilot Study of 56 Samples

(2014) Hongwei Yao et al.   Journal of Spectroscopy

Fourier-transform infrared spectroscopy coupled with a classification machine for the analysis of blood plasma or serum: a novel diagnostic approach for ovarian cancer

(2013) Ketan Gajjar et al.   ANALYST

Recent applications of ATR FTIR spectroscopy and imaging to proteins

(2013) Stefanie E. Glassford et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Vibrational biospectroscopy coupled with multivariate analysis extracts potentially diagnostic features in blood plasma/serum of ovarian cancer patients

(2013) Gemma L. Owens et al.   Journal of Biophotonics

Raman and SERS microscopy for molecular imaging of live cells

(2013) Almar F Palonpon et al.   Nature Protocols

Detection of herbicides in drinking water by surface-enhanced Raman spectroscopy coupled with gold nanostructures

(2013) Xuesong Song et al.   Journal of Food Measurement and Characterization

Extracting biological information with computational analysis of Fourier-transform infrared (FTIR) biospectroscopy datasets: current practices to future perspectives

(2012) Júlio Trevisan et al.   ANALYST

Calibration transfer based on maximum margin criterion for qualitative analysis using Fourier transform infrared spectroscopy

(2012) Yong Hu et al.   ANALYST

Mid-infrared (MIR) metabolic fingerprinting of amniotic fluid: A possible avenue for early diagnosis of prenatal disorders?

(2012) Gonçalo Graça et al.   ANALYTICA CHIMICA ACTA

Liquid Chromatography–Mass Spectrometry Calibration Transfer and Metabolomics Data Fusion

(2012) Andrew A. Vaughan et al.   ANALYTICAL CHEMISTRY

Diagnostic segregation of human brain tumours using Fourier-transform infrared and/or Raman spectroscopy coupled with discriminant analysis

(2012) Ketan Gajjar et al.   Analytical Methods

Handheld NIRS analysis for routine meat quality control: Database transfer from at-line instruments

(2012) E. Zamora-Rojas et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy Method to Differentiate Between Normal and Cancerous Breast Cells

(2012) Randy Lane et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Diagnostic imaging

(2012) Peter Morris et al.   LANCET

Bone Marrow Mesenchymal Stem Cells in Patients with Beta Thalassemia Major: Molecular Analysis with Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy Study as a Novel Method

(2012) Ceren Aksoy et al.   STEM CELLS AND DEVELOPMENT

A rapid method for the differentiation of yeast cells grown under carbon and nitrogen-limited conditions by means of partial least squares discriminant analysis employing infrared micro-spectroscopic data of entire yeast cells

(2012) Julia Kuligowski et al.   TALANTA

The successive projections algorithm

(2012) Sófacles Figueredo Carreiro Soares et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Attenuated total reflectance Fourier-transform infrared spectroscopic imaging for breast histopathology

(2012) Michael J. Walsh et al.   VIBRATIONAL SPECTROSCOPY

Role of diagnostic ultrasound in the assessment of musculoskeletal diseases

(2012) Pravin Patil et al.   Therapeutic Advances in Musculoskeletal Disease

The FTIR spectrum of prostate cancer cells allows the classification of anticancer drugs according to their mode of action

(2011) Allison Derenne et al.   ANALYST

Standardization of Raman spectra for transfer of spectral libraries across different instruments

(2011) Jason D. Rodriguez et al.   ANALYST

Infrared spectroscopy with multivariate analysis to interrogate endometrial tissue: a novel and objective diagnostic approach

(2011) S E Taylor et al.   BRITISH JOURNAL OF CANCER

Characterization of bacterial spore germination using phase-contrast and fluorescence microscopy, Raman spectroscopy and optical tweezers

(2011) Lingbo Kong et al.   Nature Protocols

Analysis of ovarian tumor pathology by Fourier Transform Infrared Spectroscopy

(2011) Ranjana Mehrotra et al.   Journal of Ovarian Research

Robust statistics for outlier detection

(2011) Peter J. Rousseeuw et al.   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

Studies of chemical fixation effects in human cell lines using Raman microspectroscopy

(2010) Aidan D. Meade et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Diagnostic Application of Fluorescence Spectroscopy in Oncology Field: Hopes and Challenges

(2010) Aamir Shahzad et al.   APPLIED SPECTROSCOPY REVIEWS

Evaluation of FTIR Spectroscopy as a diagnostic tool for lung cancer using sputum

(2010) Paul D Lewis et al.   BMC CANCER

Advances in fluorescence imaging techniques to detect oral cancer and its precursors

(2010) Dongsuk Shin et al.   Future Oncology

Assessment of robustness and transferability of classification models built for cancer diagnostics using Raman spectroscopy

(2010) Martina Sattlecker et al.   JOURNAL OF RAMAN SPECTROSCOPY

Distinguishing cell types or populations based on the computational analysis of their infrared spectra

(2010) Francis L Martin et al.   Nature Protocols

The clinical use of structural MRI in Alzheimer disease

(2010) Giovanni B. Frisoni et al.   Nature Reviews Neurology

Diagnosis of breast cancer with infrared spectroscopy from serum samples

(2010) Juergen Backhaus et al.   VIBRATIONAL SPECTROSCOPY

Diabetes-related molecular signatures in infrared spectra of human saliva

(2010) David A Scott et al.   Diabetology & Metabolic Syndrome

Surface-Enhanced Raman Spectroscopy and Homeland Security: A Perfect Match?

(2009) Rebecca S. Golightly et al.   ACS Nano

Clinical utility of breast-specific gamma imaging for evaluating disease extent in the newly diagnosed breast cancer patient

(2009) Minhao Zhou et al.   AMERICAN JOURNAL OF SURGERY

Digital Dewaxing of Raman Signals: Discrimination between Nevi and Melanoma Spectra Obtained from Paraffin-Embedded Skin Biopsies

(2009) Ali Tfayli et al.   APPLIED SPECTROSCOPY

Fourier Transform Infrared Spectroscopy of Skin Cancer Cells and Tissues

(2009) Leila Büttner Mostaço-Guidolin et al.   APPLIED SPECTROSCOPY REVIEWS

Advances in quantitative UV–visible spectroscopy for clinical and pre-clinical application in cancer

(2009) J Quincy Brown et al.   CURRENT OPINION IN BIOTECHNOLOGY

Polybrominated Diphenyl Ether-Associated Alterations in Cell Biochemistry as Determined by Attenuated Total Reflection Fourier-Transform Infrared Spectroscopy: a Comparison with DNA-Reactive and/or Endocrine-Disrupting Agents

(2009) Valon Llabjani et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Near-infrared reflectance imaging of neovascular age-related macular degeneration

(2009) Thomas Theelen et al.   GRAEFES ARCHIVE FOR CLINICAL AND EXPERIMENTAL OPHTHALMOLOGY

Investigating FTIR based histopathology for the diagnosis of prostate cancer

(2009) Matthew J. Baker et al.   Journal of Biophotonics

Evaluation of placental function using near infrared spectroscopy during fetal growth restriction

(2009) Junichi Hasegawa et al.   JOURNAL OF PERINATAL MEDICINE

Emerging applications of fluorescence spectroscopy in medical microbiology field

(2009) Aamir Shahzad et al.   Journal of Translational Medicine

Sensitivity and specificity of multimodal and ultrasound screening for ovarian cancer, and stage distribution of detected cancers: results of the prevalence screen of the UK Collaborative Trial of Ovarian Cancer Screening (UKCTOCS)

(2009) Usha Menon et al.   LANCET ONCOLOGY

Reliability of High-Resolution CT Scan in Diagnosis of Otosclerosis

(2009) Sebastien Lagleyre et al.   OTOLOGY & NEUROTOLOGY

Crohn Disease of the Small Bowel: Comparison of CT Enterography, MR Enterography, and Small-Bowel Follow-Through as Diagnostic Techniques

(2009) Seung Soo Lee et al.   RADIOLOGY

Content uniformity determination of pharmaceutical tablets using five near-infrared reflectance spectrometers: A process analytical technology (PAT) approach using robust multivariate calibration transfer algorithms

(2008) Yusuf Sulub et al.   ANALYTICA CHIMICA ACTA

Calibration model transfer for near-infrared spectra based on canonical correlation analysis

(2008) Wei Fan et al.   ANALYTICA CHIMICA ACTA

Raman spectroscopic investigation of cocaine hydrochloride on human nail in a forensic context

(2008) Esam M. A. Ali et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Infrared features of classic choroidal neovascularisation in exudative age-related macular degeneration

(2008) O Semoun et al.   BRITISH JOURNAL OF OPHTHALMOLOGY

Comparison of performance of five common classifiers represented as boundary methods: Euclidean Distance to Centroids, Linear Discriminant Analysis, Quadratic Discriminant Analysis, Learning Vector Quantization and Support Vector Machines, as dependent on data structure

(2008) Sarah J. Dixon et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Metabolomics-based methods for early disease diagnostics

(2008) GA Nagana Gowda et al.   EXPERT REVIEW OF MOLECULAR DIAGNOSTICS

Emerging Non-invasive Raman Methods in Process Control and Forensic Applications

(2008) Neil A. Macleod et al.   PHARMACEUTICAL RESEARCH

Surface enhanced infrared absorption (SEIRA) spectroscopy on nanoshell aggregate substrates

(2007) Janardan Kundu et al.   CHEMICAL PHYSICS LETTERS