## 5 Conclusions  
Both QC computations and EI-MS can generate orthogonal mass-energy profiles, in silico and in vitro, respectively, which can be used to discriminate the chosen isomers of acetalized monosaccharides. The docking with the profile maximum scores in the case of true-positive structures demonstrates the correctness of the data obtained with some QC methods, the EI-MS equipment, and the theories that underpin the ionization-fragmentation process. All the algorithms used in this QSFR technique can be easily implemented on personal computers and constitute important candidates for the development of applications for the automation of chemical analyses. However, a commercial application for personal computers that uses the entire analytical workflow of this QSFR technique has not been developed. Completing the databases of small organic molecules with the computer-generated primary mass-energy profiles, together with the technique of their docking to the experimental profiles presented here, could become a generalized tool for the discrimination of isomeric organic molecules. Furthermore, the QSFR technique presented here, which uses mass-energy profiles generated in silico, along with some generated in vitro by mass spectrometry, can improve the accuracy of the current means of conversion between virtual and real isomeric structures. **Supplementary Materials:** The following supporting information can be downloaded at: [[https://www.mdpicom/article/10.3390/app13137530/s1](https://www.mdpicom/article/10.3390/app13137530/s1)]([https://www.mdpicom/article/10.3390/app13137530/s1](https://www.mdpicom/article/10.3390/app13137530/s1)), File S1: Matching Scores of Mass-Energy Profiles at 5 eV for _ln_ IC descriptor and \(\Delta_{f}H_{favg}\) calculated with the RM1 method (a) and the list with matching scores of mass-energy profiles--120 positions in descending order of \(P_{(\%)}\) for _ln_ IC descriptor and \(\Delta_{f}H_{favg}\) descriptor calculated by RM1 method (b); File S2: Matching Scores of Mass-Energy Profiles at 5 eV for _ln_ IC descriptor and \(\Delta_{f}G_{favg}\) descriptor calculated by DFT (B3 LYP/6-31G) method (a) and the list with matching scores of mass-energy profiles--120 positions in descending order of \(P_{(\%)}\) for _ln_ IC descriptor and \(\Delta_{f}G_{favg}\) descriptor calculated by DFT (B3 LYP/6-31G) method (b). **Author Contributions:** Conceptualization, M.-C.P., N.D., C.C. and A.S.; methodology, M.-C.P., N.D. and E.S. ; software, M.-C.P., C.C., N.D. and E.S. ; validation, M.-C.P., N.D., E.S., A.S. and M.G. ; formal analysis, M.-C.P., N.D., C.C., A.S. and E.S. ; investigation, M.-C.P., N.D., C.C., E.S., A.S. and M.G. ; resources, C.C. and M.G. ; data curation, M.-C.P., N.D., C.C., E.S. and A.S.; writing--original draft preparation, M.-C.P., N.D., C.C., A.S. and M.G. ; writing--review and editing, M.-C.P., N.D., C.C., A.S. and M.G. ; visualization, N.D., M.-C.P., E.S., A.S. and M.G. ; supervision, N.D., M.-C.P., E.S. and M.G. ; project administration, M.G., C.C., M.-C.P. and E.S. All authors have read and agreed to the published version of the manuscript. **Funding:** Part of this research was conducted at the Center of Genomic Medicine at the \"Victor Babes\" UMFT (UEFISCDI through POSCCE 185/48749; contract No. 677). **Institutional Review Board Statement:** Not applicable. **Informed Consent Statement:** Not applicable. **Data Availability Statement:** All data are available in this publication (including Appendix A). **Acknowledgments:** The authors would like to thank [PERSON] and [PERSON] from \"[PERSON]\" Institute of Chemistry of the Romanian Academy, and [PERSON] from Politehnica University Timisoara. **Conflicts of Interest:** The authors declare no conflict of interest.