Evaluation of an Integrated Spectroscopy and Classification Platform for Point-of-Care Core Needle Biopsy Assessment: Performance Characteristics from Ex Vivo Renal Mass Biopsies.

PURPOSE: To evaluate a transmission optical spectroscopy instrument for rapid ex vivo assessment of core needle cancer biopsies (CNBs) at the point of care. MATERIALS AND METHODS: CNBs from surgically resected renal tumors and nontumor regions were scanned on their sampling trays with a custom spectroscopy instrument. After extracting principal spectral components, machine learning was used to train logistic regression, support vector machines, and random decision forest (RF) classifiers on 80% of randomized and stratified data. The algorithms were evaluated on the remaining 20% of the data set held out during training. Binary classification (tumor/nontumor) was performed based on a decision threshold. Multinomial classification was also performed to differentiate between the subtypes of renal cell carcinoma (RCC) and account for potential confounding effects from fat, blood, and necrotic tissue. Classifiers were compared based on sensitivity, specificity, and positive predictive value (PPV) relative to a histopathologic standard. RESULTS: A total of 545 CNBs from 102 patients were analyzed, yielding 5,583 spectra after outlier exclusion. At the individual spectra level, the best performing algorithm was RF with sensitivities of 96% and 92% and specificities of 90% and 89%, for the binary and multiclass analyses, respectively. At the full CNB level, RF algorithm also showed the highest sensitivity and specificity (93% and 91%, respectively). For RCC subtypes, the highest sensitivity and PPV were attained for clear cell (93.5%) and chromophobe (98.2%) subtypes, respectively. CONCLUSIONS: Ex vivo spectroscopy imaging paired with machine learning can accurately characterize renal mass CNB at the time of tissue acquisition.

Toward chiral sum-frequency spectroscopy.

Chiral sum-frequency (SF) spectroscopy that measures both the real and the imaginary components of the SF spectral response was demonstrated for the first time. It was based on interference of the SF signal with a dispersionless SF reference. Solutions of 1,1'-bi-2-naphthol (BN) were used as model systems, and their chiral SF spectra over the first exciton-split transitions were obtained. Chiral spectra are useful for determination of absolute configuration and conformation of chiral molecules.

New information on water interfacial structure revealed by phase-sensitive surface spectroscopy.

A phase-sensitive sum-frequency vibrational spectroscopic technique is developed to study interfacial water structure of water/quartz interfaces. Measurements allow deduction of both real and imaginary parts of the surface nonlinear spectral response, revealing an unprecedentedly detailed picture of the net polar orientations of the water species at the interface. The orientations of the icelike and liquidlike species appear to respond very differently to the bulk pH change indicating the existence of different surface sites on quartz with different deprotonation pK values.

Surface vibrational spectroscopy on shear-aligned poly(tetrafluoroethylene) films.

Sum-frequency vibrational spectroscopy was used to obtain the first surface vibrational spectra of shear-deposited highly oriented poly(tetrafluoroethylene) (PTFE, Teflon) thin films. The surface PTFE chains appeared to lie along the shearing direction. Vibrational modes observed at 1142 and 1204 cm-1 were found to have the E1 symmetry, in support of some earlier analysis in the long-lasting controversy over the assignment of these modes.