Raw data used in the manuscript titled "Metabolomic Analysis of Histological Composition Variability of High-Grade Serous Ovarian Cancer Using 1H HR MAS NMR Spectroscopy "

The folder contains raw data used in the manuscript titled "Metabolomic Analysis of Histological Composition Variability of High-Grade Serous Ovarian Cancer Using ¹H HR MAS NMR Spectroscopy ".

 Raw data measured on Bruker Avance III 400 MHz NMR spectrometer:

- 1D ¹H HR MAS NMR spectra (path: Patient_code – Sample_code/500/fid)

- 2D ¹H-¹H J-resolved HR MAS NMR spectra (path: Patient_code – Sample_code/600/ser).

Metadata is included in Metadata.xlsx file.

Each sample is described with the following parameters:

- patient code (after anonymization),

- sample code (the label l or r denotes the left or right ovary in patients from whom samples were obtained bilaterally),

- sample weight,

- clinic-pathological parameters (such as: age, BMI, menopausal status, diagnosis, FIGO stage),

- percentage tissue content obtained from histopathological analysis after HR MAS NMR studies (cancer cells, epithelial compartment within benign tumors, necrosis, inflammation, fibrosis, calcification, normal ovary, vessels, fatty tissue).

Some samples were considered representative of particular tissue components:

- cancer (HGSOC) compartment,

- fibrotic stroma within malignant  (HGSOC) tumors,

- fibrotic stroma within benign tumors,

- normal ovary tissue (the samples collected from the control group),

- normal ovary tissue (the samples collected from the cancer patients),

- necrosis,

- non-tumoral fibrous tissue / fibrous tumor capsule (obtained from the patients with benign non-neoplastic lesions)

- corpus albicans

The assignment of the samples to these categories is indicated in the column Tissue components.

The samples classified as outliers in PCA model 1 are indicated in the column Outliers.

The samples included in multivariate models are indicted in the columns: PCA 2, PCA 3, PCA 4, PCA 5, PCA 5a, PCA 6, OPLS-DA 1, OPLS-DA 2, OPLS-DA 3, OPLS-DA 4, OPLS-DA 5, OPLS-DA 6 and OPLSR.