Vibrational spectroscopy techniques have demonstrated potential to provide non-destructive, rapid, clinically relevant diagnostic information. Early detection is the most important factor in the prevention of cancer. Raman and infrared spectroscopy enable the biochemical signatures from biological tissues to be extracted and analysed. In conjunction with advanced chemometrics such measurements can contribute to the diagnostic assessment of biological material. This paper also illustrates the complementary advantage of using Raman and FTIR spectroscopy technologies together. Clinical requirements are increasingly met by technological developments which show promise to become a clinical reality. This review summarises recent advances in vibrational spectroscopy and their impact on the diagnosis of cancer.

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A change of the Helmholtz free energy Δ A takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of the paper is to explore routes for the calculation of Δ A from molecular simulations. According to a derivation from the partition function, Δ A is equal to the change of the potential of mean force (PMF) which can be calculated via two different routes. First, the PMF can be obtained as a path integral over the mean force on the solute molecule which can be calculated via a simulation in which the solute molecule is fixed at a given position. Second, the PMF is related to the logarithm of the local density of the solute which can in principle be obtained via a simulation in which the solute molecule moves freely. Simulations are performed for a pure Lennard-Jones fluid and several dilute Lennard-Jones mixtures in contact with a plane Lennard-Jones wall. For the pure Lennard-Jones fluid, both simulation routes yield practically the same result for Δ A. In the case of the dilute solutions, however, simulations do not yield directly reliable local densities of the solute in those cases, in which there is not one very pronounced minimum in Δ A. On the other hand, the path integral over the mean force could be calculated always with reasonable accuracy to yield Δ A. Moreover, via the latter route also the local density of the dilute component can be obtained.

Management of cervical precancer is archetypal for other cancer prevention programmes but has to consider diagnostic and logistic challenges. Numerous optical tools are emerging for non-destructive near real-time early diagnosis of precancerous lesions of the cervix. Non-destructive, real-time imaging modalities have reached pre-commercial status, but high resolution mapping tools are not yet introduced in clinical settings. The NCBI PubMed web page was searched using the keywords 'CIN diagnosis' and the combinations of 'cervix {confocal, optical coherence tomography, ftir, infrared, Raman, vibrational, spectroscopy}'. Suitable titles were identified and their relevant references followed. Challenges in precancer management are discussed. The following tools capable of non-destructive high resolution mapping in a clinical environment were selected: confocal microscopy, optical coherence tomography, IR spectroscopy, and Raman spectroscopy. Findings on the clinical performance of these techniques are put into context in order to assist the reader in judging the likely performance of these methods as diagnostic tools. Rationale for carrying out research under the prospect of the HPV vaccine is given.