The design and implementation of a software package for the analysis of single-crystal NMR data is presented. The SCFit software can treat spectra arising from various interactions: (i) chemical shift tensor only; (ii) chemical shift tensor and quadrupolar coupling tensor; (iii) dipolar and indirect nuclear spin-spin coupling tensors; (iv) all four interactions. The software is demonstrated on recently reported ¹⁷O and ³¹P single-crystal NMR data for triphenylphosphine oxide and for two of its halogen-bonded cocrystals. The ¹⁷O single-crystal NMR data represent a case where all four above-mentioned interactions simultaneously affect the spectra. SCFit can fit the chemical shift and quadrupolar coupling in two ways: (i) through an unconstrained fitting process where all tensor parameters are freely optimized or (ii) through a constrained fitting process where the principal components of the tensors may be fixed to values known previously with high precision via the analysis of powder samples. The second strategy is explored in an effort to reduce the number of unknowns in the fitting process; an improvement in the precision of the resulting tensor orientations is noted in some cases.

介绍了用于分析单晶NMR数据的软件包的设计和实现。SCFit软件可以处理由各种相互作用产生的光谱：（i）仅化学位移张量；（ii）化学位移张量和四极耦合张量；（iii）偶极和间接核自旋自旋耦合张量；（iv）所有四个互动。该软件在最近报道的三苯基膦氧化物及其两个卤素键合共晶体的¹⁷ O和³¹ P单晶NMR数据上得到了证明。在¹⁷单晶NMR数据表示上述所有四个相互作用同时影响光谱的情况。SCFit可以通过两种方式拟合化学位移和四极耦合：（i）通过自由张紧所有张量参数的无约束拟合过程或（ii）通过张紧主成分可以固定为已知值的约束拟合过程通过对粉末样品的分析，可以实现以前的高精度。探索第二种策略是为了减少拟合过程中的未知数。在某些情况下，可以注意到所得到的张量方向的精度有所提高。