İbuprofen molekülünün   Nükleer Manyetik Rezoanans (NMR) parametresi ( ¹H kimyasal kayma değerleri)  teorik hesaplama metotları ile hesaplanmıştır. Aynı şekilde ibuprofen molekülünün olası radikallerine ait Elektron Paramanyetik Rezoanans (EPR) parametreleri  (g ve aşırı ince yapı değerleri) teorik hesaplama metotları kullanılarak hesaplanmıştır. İbuprofen molekülüne konformasyon analizi yapılmış ve en kararlı yapı tayin edilmiştir. En kararlı yapıya ait ¹H kimyasal kayma değerleri hesaplanmıştır.  Bulunan en kararlı yapı kullanılarak sekiz tane olası radikal modellenmiştir. Modellenen radikallere ait EPR parametreleri hesaplanmıştır

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