Student engagement in evidence-based argumentation plays a central role in science education. These skills can be developed when identifying organic molecules from the spectroscopic data. Molecular structural analysis fosters deep procedural knowledge, as it involves (i) flexibly applying a set of procedures to extract information from spectra, (ii) using this evidence to shape a claim about the unknown structure, and (iii) ensuring that the tentative claim aligns with all gathered evidence. In this study, we analyzed how successful first-year undergraduate students are in using procedural resources in the context of mass spectrometry, infrared spectroscopy, and nuclear magnetic resonance including one-dimensional [superscript 1]H NMR and [superscript 13]C NMR and two-dimensional [superscript 1]H-[superscript 13]C HSQC spectroscopy. We identified a set of resources that have been successfully deployed by students. The interpretation of [superscript 1]H-[superscript 13]C HSQC spectra is one of these well-performed tasks. Binary logistic regression led us to conclude that the correct use of [superscript 1]H-[superscript 13]C HSQC correlations was significantly associated with the students' success in finding the evidence-based structure as it increased the odds of identifying the unknown compound by a factor of 21.5. This technique was found to be a valuable tool, especially for novice students who are less efficient in finding relevant information compared to expert students. We therefore recommend including the basics of [superscript 1]H-[superscript 13]C HSQC NMR in the set of spectroscopic techniques taught in undergraduate organic chemistry courses. In addition to helping students identify organic compounds, this can enable instructors to highlight students' inappropriate assumptions and heuristics.