{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T04:11:23Z","timestamp":1778127083480,"version":"3.51.4"},"reference-count":42,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2022,2,23]],"date-time":"2022-02-23T00:00:00Z","timestamp":1645574400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/S03109X\/1"],"award-info":[{"award-number":["EP\/S03109X\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>The authors of this study developed the use of attenuated total reflectance Fourier transform infrared spectroscopy (ATR\u2013FTIR) combined with machine learning as a point-of-care (POC) diagnostic platform, considering neonatal respiratory distress syndrome (nRDS), for which no POC currently exists, as an example. nRDS can be diagnosed by a ratio of less than 2.2 of two nRDS biomarkers, lecithin and sphingomyelin (L\/S ratio), and in this study, ATR\u2013FTIR spectra were recorded from L\/S ratios of between 1.0 and 3.4, which were generated using purified reagents. The calibration of principal component (PCR) and partial least squares (PLSR) regression models was performed using 155 raw baselined and second derivative spectra prior to predicting the concentration of a further 104 spectra. A three-factor PLSR model of second derivative spectra best predicted L\/S ratios across the full range (R2: 0.967; MSE: 0.014). The L\/S ratios from 1.0 to 3.4 were predicted with a prediction interval of +0.29, \u22120.37 when using a second derivative spectra PLSR model and had a mean prediction interval of +0.26, \u22120.34 around the L\/S 2.2 region. These results support the validity of combining ATR\u2013FTIR with machine learning to develop a point-of-care device for detecting and quantifying any biomarker with an interpretable mid-infrared spectrum.<\/jats:p>","DOI":"10.3390\/s22051744","type":"journal-article","created":{"date-parts":[[2022,2,24]],"date-time":"2022-02-24T00:53:26Z","timestamp":1645664006000},"page":"1744","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Prediction of Neonatal Respiratory Distress Biomarker Concentration by Application of Machine Learning to Mid-Infrared Spectra"],"prefix":"10.3390","volume":"22","author":[{"given":"Waseem","family":"Ahmed","sequence":"first","affiliation":[{"name":"Optoelectronics Research Centre, University of Southampton, Southampton SO17 1BJ, UK"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4306-6723","authenticated-orcid":false,"given":"Aneesh Vincent","family":"Veluthandath","sequence":"additional","affiliation":[{"name":"Optoelectronics Research Centre, University of Southampton, Southampton SO17 1BJ, UK"}]},{"given":"David J.","family":"Rowe","sequence":"additional","affiliation":[{"name":"Optoelectronics Research Centre, University of Southampton, Southampton SO17 1BJ, UK"}]},{"given":"Jens","family":"Madsen","sequence":"additional","affiliation":[{"name":"Neonatology, Faculty of Population Health Sciences, EGA Institute for Women\u2019s Health, University College London, London WC1E 6AU, UK"}]},{"given":"Howard W.","family":"Clark","sequence":"additional","affiliation":[{"name":"Neonatology, Faculty of Population Health Sciences, EGA Institute for Women\u2019s Health, University College London, London WC1E 6AU, UK"}]},{"given":"Anthony D.","family":"Postle","sequence":"additional","affiliation":[{"name":"Academic Unit of Clinical & Experimental Sciences, Faculty of Medicine, Southampton General Hospital, Southampton SO16 6YD, UK"}]},{"given":"James S.","family":"Wilkinson","sequence":"additional","affiliation":[{"name":"Optoelectronics Research Centre, University of Southampton, Southampton SO17 1BJ, UK"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2733-3273","authenticated-orcid":false,"given":"Ganapathy Senthil","family":"Murugan","sequence":"additional","affiliation":[{"name":"Optoelectronics Research Centre, University of Southampton, Southampton SO17 1BJ, UK"}]}],"member":"1968","published-online":{"date-parts":[[2022,2,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1285","DOI":"10.1136\/bmj.322.7297.1285","article-title":"Clinical review Point of care testing","volume":"322","author":"Price","year":"2001","journal-title":"BMJ"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1735","DOI":"10.1039\/C7AN01871A","article-title":"Clinical applications of infrared and Raman spectroscopy: State of play and future challenges","volume":"143","author":"Baker","year":"2018","journal-title":"Analyst"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1097\/MCC.0000000000000174","article-title":"Prevention of acute respiratory distress syndrome","volume":"21","author":"Festic","year":"2015","journal-title":"Curr. 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