Research article Special Issues

On h-integral Sombor indices

  • Received: 25 March 2025 Revised: 22 May 2025 Accepted: 23 May 2025 Published: 28 May 2025
  • MSC : 05C09, 05C92, 92E10

  • In 2021, Ivan Gutman introduced the Sombor index, a new vertex-degree-based topological index with significant geometric meaning. This index has shown remarkable growth in research activity in recent years. Following this geometric approach, in this paper we propose several generalizations of the Sombor integral indices. In addition, we study their properties and applications in modeling the enthalpy of vaporization of octane isomers.

    Citation: Jorge Batanero, Edil D. Molina, José M. Rodríguez. On h-integral Sombor indices[J]. AIMS Mathematics, 2025, 10(5): 12421-12446. doi: 10.3934/math.2025561

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  • In 2021, Ivan Gutman introduced the Sombor index, a new vertex-degree-based topological index with significant geometric meaning. This index has shown remarkable growth in research activity in recent years. Following this geometric approach, in this paper we propose several generalizations of the Sombor integral indices. In addition, we study their properties and applications in modeling the enthalpy of vaporization of octane isomers.



    Topological indices have emerged as essential tools in the analysis of complex structures across various scientific disciplines, particularly in mathematical chemistry, bioinformatics, and network theory. These indices are numerical values that capture the intrinsic properties of a structure, regardless of its specific representation or the coordinates used. This characteristic makes them powerful tools for the characterization and classification of complex systems in multiple disciplines.

    In chemistry, for example, topological indices have been fundamental for the prediction of physicochemical and biological properties of molecules, facilitating the rational design of new compounds. By providing a numerical representation of molecular structure, these indices allow researchers to correlate structural features with biological activities, physical properties, and chemical reactivity, see [1,2,3]. For more information on other important applications of topological indices to specific problems in physics, computer science, and environmental science, see [4,5,6].

    Vertex-degree-based topological indices are an essential category within topological indices and have received considerable attention due to their simplicity and effectiveness in a wide range of applications (see [7] for the geometric-arithmetic index, [8] for the sum-connectivity index, [9] for the arithmetic-geometric index, [10,11,12] for variable indices, [13,14] for extremal problems, [15] for spectral properties, and [16] for applications). Among these indices, the recently introduced Sombor index has proven to be a valuable tool in the characterization of molecular structure and the prediction of physicochemical properties. This index is defined in [17] for a graph G as

    SO(G)=uvE(G)d2u+d2v,

    where du denotes the degree of the vertex u.

    There is a lot of work regarding this index, studying generalizations [18,19], inequalities [20,21,22], optimization problems [23,24,25], and random graphs [26,27].

    In [19], the geometric approach of the SO index is emphasized. Additionally, in the same paper two new indices are defined, called Sombor integral indices, also with a geometric approach. Following this line of research, the present article proposes generalizations of the Sombor integral indices, examines their mathematical properties, and explores their application in modeling the enthalpy of vaporization (ΔHvap) property of octane isomers.

    Throughout this work, G=(V(G),E(G)) denotes a finite simple graph without isolated vertices. The degree du of a vertex uV(G) is the number of vertices adjacent to u. If there is an edge from vertex u to vertex v, we indicate this by uv (or vu).

    Recall that a function f:[a,b]R is absolutely continuous if for every ε>0, there is δ>0 such that whenever a finite sequence of pairwise disjoint intervals (a1,b1),,(aN,bN)[a,b] satisfies

    Nn=1(bnan)<δ,

    then

    Nn=1|f(bn)f(an)|<ε.

    If IR is any interval, a function f:IR is absolutely continuous if it is absolutely continuous on each compact interval contained in I. It is well-known that f:IR is absolutely continuous if and only if there exists f(x) for a.e.xI and f(b)f(a)=baf(x)dx for every a,bI.

    The next definitions play a fundamental role in this work.

    Given a function h:[1,)(0,) which is bounded on each compact interval, we say that a set of functions F={fα}={fα}αA (where A is the set to which the parameter α belongs, usually A=R+) is h-admissible if each fα:[0,)[0,) is an absolutely continuous function satisfying the following property: For each positive integers a,b with ab there exists a unique α such that fα(h(a))=h(b). Given positive integers a,b with ab and α such that fα(h(a))=h(b), define,

    FF,h,1(a,b)=FF,h,1(b,a)=h(a)01+fα(x)2dx,FF,h,2(a,b)=FF,h,2(b,a)=h(a)0fα(x)dx.

    Remark 1. Note that FF,h,1(a,b) is the length of the graph of fα for 0xh(a), and, since fα0, FF,h,2(a,b) is the area under the graph of fα for 0xh(a). This shows the geometric meaning of these quantities.

    Also, define the first and second h-integral Sombor indices of a graph G as

    ISOF,h,1(G)=uvE(G)FF,h,1(du,dv),ISOF,h,2(G)=uvE(G)FF,h,2(du,dv).

    Remark 2. If we consider h(x)=x and the h-admissible set of functions F1={fα(x)=αx:α>0}, then

    ISOF1,h,1(G)=SO(G)

    for every graph G (see Proposition 4.2).

    Note that for h(x)=x we have ISOF,h,1=ISOF,1 and ISOF,h,2=ISOF,2, so these new indices generalize the integral Sombor indices ISOF,1 and ISOF,2 defined in [19].

    For any graph G, we define

    h-M1(G)=uvE(G)(h(du)+h(dv))=uV(G)duh(du),
    h-M2(G)=uvE(G)h(du)h(dv),

    and

    h-SO(G)=uvE(G)h(du)2+h(dv)2.

    Note that if h(x)=x, the first and second Zagreb indices and the Sombor index are obtained, respectively. In this context, the following inequality chain naturally arises:

    2h-M2(G)h-SO(G)h-M1(G).

    Next, we include a list summarizing the meanings of all symbols:

    F={fα}: family of functions.

    Fs={fα(x)=αxs:α>0} for fixed s>0.

    Gs={gα(x)=αesx:α>0} for fixed s0.

    FF,h,1(a,b)=h(a)01+fα(x)2dx.

    FF,h,2(a,b)=h(a)0fα(x)dx.

    ISOF,h,1(G)=uvE(G)FF,h,1(du,dv): first h-integral Sombor index.

    ISOF,h,2(G)=uvE(G)FF,h,2(du,dv): second h-integral Sombor index.

    h-M1(G)=uvE(G)(h(du)+h(dv)).

    h-M2(G)=uvE(G)h(du)h(dv).

    h-SO(G)=uvE(G)h(du)2+h(dv)2.

    Next, we compute the values of the h-integral Sombor indices for some particular types of graphs. We say that a graph G with maximum degree Δ and minimum degree δ is biregular if {du,dv}={Δ,δ} for every uvE(G) (in particular, every regular graph is biregular).

    Proposition 2.1. Let G be a biregular graph with m edges, minimum degree δ, and maximum degree Δ. Define the family of functions Fs={fα(x)=αxs:α>0} for each fixed s>0. Then, Fs is h-admissible for each s>0, and

    ISOFs,h,2(G)=ms+1h(Δ)h(δ),ISOFs,h,1(G)=m10h(Δ)2+h(δ)2s2x2s2dx.

    In particular, if s=3/2, then

    ISOF3/2,h,1(G)=m27h(δ)2(4h(Δ)2+9h(δ)2)3/2.

    Proof. We have that fα(x):[0,)[0,) is a C function on (0,) for each α>0 and s>0.

    Let a,bZ+ such that ab. If we take α=h(a)sh(b)>0, then fα(h(a))=h(a)sh(b)h(a)s=h(b). Therefore, Fs is h-admissible and fα0(h(Δ))=h(δ), with α0=h(Δ)sh(δ).

    Since {du,dv}={Δ,δ} for every uvE(G), we obtain

    FFs,h,2(du,dv)=FFs,h,2(Δ,δ)=h(Δ)0fα0(x)dx=h(Δ)0h(Δ)sh(δ)xsdx=h(Δ)sh(δ)xs+1s+1|h(Δ)0=1s+1h(Δ)h(δ),

    and

    FFs,h,1(du,dv)=FFs,h,1(Δ,δ)=h(Δ)01+fα0(x)2dx=h(Δ)01+h(Δ)2sh(δ)2s2x2s2dx.

    With the change of variable t=x/h(Δ), we obtain

    FFs,h,1(du,dv)=101+h(Δ)2h(δ)2s2t2s2h(Δ)dt=10h(Δ)2+h(δ)2s2t2s2dt.

    In particular, if s=3/2, then

    FF3/2,h,1(du,dv)=10h(Δ)2+h(δ)2s2x2s2dx=10(h(Δ)2+h(δ)294x)1/2dx=23h(δ)249(h(Δ)2+h(δ)294x)3/2|10=827h(δ)2(h(Δ)2+h(δ)294)3/2=127h(δ)2(4h(Δ)2+9h(δ)2)3/2.

    Therefore, the desired equalities hold.

    Proposition 2.1 has the following consequences.

    Corollary 2.2. Let G be a δ-regular graph with m edges. If Fs={fα(x)=αxs:α>0} with fixed s>0, then

    ISOFs,h,2(G)=ms+1h(δ)2,ISOFs,h,1(G)=mh(δ)101+s2x2s2dx.

    In particular, if s=3/2, then

    ISOF3/2,h,1(G)=131327h(δ)m.

    Corollary 2.3. Let Fs={fα(x)=αxs:α>0} with fixed s>0.

    If Kn is the complete graph with n vertices (n2), then

    ISOFs,h,2(Kn)=n(n1)2s+2h(n1)2,ISOF3/2,h,1(Kn)=131354n(n1)h(n1).

    If Cn is the cycle graph with n vertices (n3), then

    ISOFs,h,2(Cn)=ns+1h(2)2,ISOF3/2,h,1(Cn)=131327nh(2).

    If Kn1,n2 is the complete bipartite graph with n1+n2 vertices (n1n21), then

    ISOFs,h,2(Kn1,n2)=n1n2s+1h(n1)h(n2),ISOF3/2,h,1(Kn1,n2)=n1n227h(n2)2(4h(n1)2+9h(n2)2)3/2.

    If Sn is the star graph with n vertices (n3), then

    ISOFs,h,2(Sn)=n1s+1h(n1)h(1),ISOF3/2,h,1(Sn)=n127h(1)2(4h(n1)2+9h(1)2)3/2.

    If Wn is the wheel graph with n vertices (n4), then

    ISOFs,h,2(Wn)=2n2s+1h(n1)h(3),ISOF3/2,h,1(Wn)=2n227h(3)2(4h(n1)2+9h(3)2)3/2.

    We collect in this section some integral inequalities that will be useful throughout the paper.

    The following Hardy-Muckenhoupt inequality [28] will be used to establish a relationship between the first and second h-integral Sombor indices (see Theorem 4.4). As usual, we denote by fLp([a,b],μ) the Lp-norm (1p<) of the function f with respect to the measure μ on [a,b]:

    fLp(X,μ)=(ba|f|pdμ)1/p.

    Also, denote by dμ1/dx the Radon-Nikodym derivative of the measure μ with respect to the Lebesgue measure.

    Lemma 3.1. Let us consider 1pq< and measures μ0,μ1 on [a,b] with μ0({b})=0. Then, there exists a positive constant C such that

    xau(t)dtLq([a,b],μ0)CuLp([a,b],μ1)

    for any measurable function u on [a,b], if and only if

    B:=supa<x<bμ0([x,b))1/q(dμ1/dx)11/pL1/(p1)([a,x],μ1)<, (3.1)

    where we use the convention 0=0. Moreover, we can choose

    C={B(qq1)(p1)/pq1/q,if p > 1 ,B,if p = 1 . (3.2)

    Remark 3. Note that the Hardy-Muckenhoupt inequality is very useful since it allows us to bound the norm of the derivative of a function with respect to a measure in terms of the norm of the function with respect to a (possibly different) measure.

    The following results for the integral of convex functions will be useful in order to obtain bounds of the first and second h-integral Sombor indices (see Theorem 4.7). First, the Hermite-Hadamard inequality, which was first presented by Jacques Hadamard in 1893, and then Bullen's inequality, proved in [29] (see also [30]).

    Lemma 3.2. If f is a convex function on [a,b], then

    f(a+b2)1babaf(x)dxf(a)+f(b)2.

    Lemma 3.3. If f is a convex function on [a,b], then

    2babaf(x)dxf(a)+f(b)2+f(a+b2).

    Finally, we will need the following integral inequality (see Lemma 4.10).

    Lemma 3.4. Let g:[0,a]R be an absolutely continuous function such that g(0)=0. Then,

    |a0g(x)dx|a22gL[0,a].

    Proof. We have

    a0g(x)dx=ag(a)a0xg(x)dx=aa0g(x)dxa0xg(x)dx=a0(ax)g(x)dx

    and so,

    |a0g(x)dx|=|a0(ax)g(x)dx|a0(ax)|g(x)|dxgL[0,a]a0(ax)dx=a22gL[0,a].

    In this section we include some inequalities for h-integral Sombor indices which are standard consequences of convexity or known integral bounds. The novelty of these inequalities lies in their careful application to h-integral Sombor indices.

    Let us start with a lower bound for the first h-integral Sombor index.

    We say that a graph G is (F,h,1)-minimal if for each uvE(G) the function fα such that fα(h(max{du,dv}))=h(min{du,dv}) is an affine function on the interval [0,h(max{du,dv})].

    Recall that a graph G with maximum degree Δ and minimum degree δ is biregular if {du,dv}={Δ,δ} for every uvE(G) (in particular, every regular graph is biregular). Then, a biregular graph is (F,h,1)-minimal if and only if the function fα0 such that fα0(h(Δ))=h(δ) is an affine function on the interval [0,h(Δ)].

    Theorem 4.1. If F={fα} is an h-admissible set of functions such that fα(0)=0 for each α, then

    ISOF,h,1(G)h-SO(G)

    for every graph G. The equality holds in this inequality if and only if G is a (F,h,1)-minimal graph.

    Proof. Since fα(0)=0 for every α, FF,h,1(a,b) is the length of the curve γ(t)=(t,fα(t)) joining the points (0,0) and (h(a),h(b)), which is at least the Euclidean distance between these two points:

    h(a)2+h(b)2=dist((0,0),(h(a),h(b)))FF,h,1(a,b).

    Hence, for every graph G and uvE(G),

    FF,h,1(du,dv)h(du)2+h(dv)2,ISOF,h,1(G)uvE(G)h(du)2+h(dv)2.

    The previous argument implies that the equality holds in this inequality if and only if for each uvE(G) the function fα such that fα(h(max{du,dv}))=h(min{du,dv}) is an affine function on the interval [0,h(max{du,dv})], i.e., if and only if G is a (F,h,1)-minimal graph. {

    Remark 4. Let us fix an h-admissible set of functions F={fα} such that fα(0)=0 for each α and positive integer numbers δΔ. Assume that the function fα0 such that fα0(h(Δ))=h(δ) is an affine function on the interval [0,h(Δ)]. As we have seen before Theorem 4.1, every biregular graph G with maximum degree Δ and minimum degree δ is (F,h,1)-minimal graph, and so it satisfies ISOF,h,1(G)=h-SO(G) by Theorem 4.1. Hence, under these assumptions, the complete graph Kn with n vertices (n2), the cycle graph Cn with n vertices (n3), the complete bipartite graph Kn1,n2 with n1+n2 vertices (n1,n21), the star graph Sn with n vertices (n3), the wheel graph Wn with n vertices (n4), the cube graph Qn with 2n vertices (n1), and the Petersen graph achieve the bound in Theorem 4.1.

    Proposition 4.2. Let us consider the set F1={fα(x)=αx:α>0}. Then, F1 is an h-admissible set of functions, and

    ISOF1,h,1(G)=h-SO(G)

    for every graph G. In particular, if h(x)=x, then

    ISOF1,h,1(G)=SO(G)

    for every graph G.

    Proof. Let a,bZ+ such that ab. If we take α=h(b)/h(a)>0, then fα(h(a))=h(a)1h(b)h(a)=h(b). Therefore, F1 is h-admissible. Since fα(x)=αx is an affine function with fα(0)=0 for each α>0, Theorem 4.2 implies that

    ISOF1,h,1(G)=h-SO(G)

    for every graph G. Since h-SO(G)=SO(G) for every graph G if h(x)=x, the last statement in the proposition holds.

    We also have the following upper bound for the first h-integral Sombor index.

    We say that a graph G is (F,h,1)-maximal if for each uvE(G) the function fα such that fα(h(max{du,dv}))=h(min{du,dv}) is constant on the interval [0,h(max{du,dv})].

    Then, a biregular graph is (F,h,1)-maximal if and only if the function fα0 such that fα0(h(Δ))=h(δ) is constant on the interval [0,h(Δ)].

    Theorem 4.3. If F={fα} is an h-admissible set of functions such that fα(0)=0 and fα is a non-decreasing function for each α, then

    ISOF,h,1(G)h-M1(G)

    for every graph G. The equality holds in this inequality if and only if G is a (F,h,1)-maximal graph.

    Proof. Since fα0 for every α, we have

    FF,h,1(a,b)=h(a)01+fα(x)2dxh(a)0(1+|fα(x)|)dx=h(a)0(1+fα(x))dx=[x+fα(x)]x=h(a)x=0=h(a)+fα(h(a))=h(a)+h(b).

    Therefore, for every graph G and uvE(G),

    FF,h,1(du,dv)h(du)+h(dv),ISOF,h,1(G)uvE(G)(h(du)+h(dv))=h-M1(G),

    for every graph G.

    The previous argument implies that the equality holds in this inequality if and only if for each uvE(G) the function fα such that fα(h(max{du,dv}))=h(min{du,dv}) is constant on the interval [0,h(max{du,dv})], i.e., if and only if G is an (F,h,1)-maximal graph.

    Remark 5. Let us fix an h-admissible set of functions F={fα} such that fα(0)=0 and fα is a non-decreasing function for each α and positive integers numbers δΔ. Assume that the function fα0 such that fα0(h(Δ))=h(δ) is constant on the interval [0,h(Δ)]. As we have seen before Theorem 4.3, every biregular graph G with maximum degree Δ and minimum degree δ is (F,h,1)-maximal graph, and so it satisfies ISOF,h,1(G)=h-M1(G) by Theorem 4.3. Hence, under these assumptions, the complete graph Kn with n vertices (n2), the cycle graph Cn with n vertices (n3), the complete bipartite graph Kn1,n2 with n1+n2 vertices (n1,n21), the star graph Sn with n vertices (n3), the wheel graph Wn with n vertices (n4), the cube graph Qn with 2n vertices (n1), and the Petersen graph achieve the bound in Theorem 4.3.

    Our next result provides a relationship between the first and second h-integral Sombor indices.

    Theorem 4.4. Let G be a graph with maximum degree Δ and minimum degree δ. Let F={fα} be an admissible set of functions with fα(0)=0 for each α. Then,

    ISOF,h,2(G)supx[δ,Δ]{h(x)}ISOF,h,1(G).

    Proof. Let a,bZ+ with ab, and let α such that fα(h(a))=h(b).

    If in Lemma 3.1 we take p=q=1 and let μ0=μ1 be the Lebesgue measure, then

    C=B=sup0<x<h(a)μ0([x,h(a)))1/q(dμ1/dx)11/pL1/(p1)([0,x])=sup0<x<h(a)(h(a)x)1L([0,x])=h(a)<

    and therefore, since fα(0)=0 and fα0, Lemma 3.1 implies

    h(a)0fα(x)dx=h(a)0|fα(x)fα(0)|dxh(a)h(a)0|fα(x)|dxh(a)h(a)01+fα(x)2dx.

    Thus, for each uvE(G), we have

    FF,h,2(du,dv)h(max{du,dv})FF,h,1(du,dv)supx[δ,Δ]{h(x)}FF,h,1(du,dv).

    Consequently, summing for each uvE(G), we have

    uvE(G)FF,h,2(du,dv)supx[δ,Δ]{h(x)}uvE(G)FF,h,1(du,dv),ISOF,h,2(G)supx[δ,Δ]{h(x)}ISOF,h,1(G).

    Corollary 4.5. Let G be a graph with maximum degree Δ and minimum degree δ. Let F={fα} be an admissible set of functions with fα(0)=0 for each α.

    (1) If h is a non-decreasing function on [δ,Δ], then

    ISOF,h,2(G)h(Δ)ISOF,h,1(G).

    (2) If h is a non-increasing function on [δ,Δ], then

    ISOF,h,2(G)h(δ)ISOF,h,1(G).

    Now we shall employ the Hermite-Hadamard and Bullen's inequalities to establish the following result for the functions FF,h,1 and FF,h,2.

    Lemma 4.6. Let F={fα} be an h-admissible set of functions. Let a,bZ+ with ab.

    (1) If fα(x)fα(x)0 for any x(0,) and any α, then

    h(a)1+fα(h(a)2)2FF,h,1(a,b)h(a)4(1+fα(h(a))2+1+fα(0)2)+h(a)21+fα(h(a)2)2.

    (2) If fα is a convex function for each α, then

    h(a)fα(h(a)2)FF,h,2(a,b)h(a)4(h(b)+fα(0))+h(a)2fα(h(a)2).

    Proof. Assume first that fα(x)fα(x)0 for any x(0,) and any α.

    Let g(x):=1+fα(x)2. We have

    g(x)=fα(x)fα(x)(1+fα(x)2)1/2,g(x)=(fα(x)2+fα(x)fα(x))(1+fα(x)2)1/2fα(x)2fα(x)2(1+fα(x)2)3/2=fα(x)2+fα(x)fα(x)+fα(x)2fα(x)2+fα(x)3fα(x)fα(x)2fα(x)2(1+fα(x)2)3/2=fα(x)2+fα(x)fα(x)+fα(x)3fα(x)(1+fα(x)2)3/2=fα(x)2+fα(x)fα(x)(1+fα(x)2)(1+fα(x)2)3/20,

    since fα(x)fα(x)0 for any x(0,). Hence, g(x) is a convex function on [0,h(a)] and, by Lemma 3.2, it follows that

    1h(a)h(a)0g(x)dxg(h(a)2),FF,h,1(a,b)=h(a)01+fα(x)2dxh(a)1+fα(h(a)2)2.

    In addition, Lemma 3.3 gives

    2h(a)h(a)0g(x)dxg(h(a))+g(0)2+g(h(a)2),h(a)01+fα(x)2dxh(a)4(1+fα(h(a))2+1+fα(0)2)+h(a)21+fα(h(a)2)2.

    Assume now that fα is a convex function for each α. Then, Lemma 3.2 gives

    FF,h,2(a,b)=h(a)0fα(x)dxh(a)fα(h(a)2).

    Also, Lemma 3.3 implies

    h(a)0fα(x)dxh(a)4(fα(h(a))+fα(0))+h(a)2fα(h(a)2)=h(a)4(h(b)+fα(0))+h(a)2fα(h(a)2).

    Lemma 4.6 has the following consequence for the first and second h-integral Sombor indices.

    Recall that h is bounded on each compact interval. Then, supxKh(x)< for any compact set K[1,).

    Theorem 4.7. Let G be a graph with m edges, minimum degree δ, and maximum degree Δ. Define Ω=supx[δ,Δ]h(x) and ω=infx[δ,Δ]h(x), and consider the family of functions Fs={fα(x)=αxs:α>0} for each fixed s>0. Then, the following inequalities hold:

    (1) We have, for every s2,

    mω1+s222s2ISOFs,h,1(G)14mΩ(1+s2+1+21+s222s2).

    (2) We have, for every s>0,

    mω2s+1ISOFs,h,2(G)=h-M2(G)s+1mΩ2s+1.

    Proof. Recall that Proposition 2.1 implies that Fs is h-admissible.

    If s2, then we have fα(x)fα(x)=α2s2(s1)(s2)x2s4>0 for every x>0. By Lemma 4.6, we have

    FFs,h,1(a,b)h(a)1+(h(a)sh(b)s(h(a)2)s1)2=h(a)2+s222s2h(b)2,

    and

    FFs,h,1(a,b)h(a)4(1+(h(a)sh(b)sh(a)s1)2+1)+12h(a)2+s222s2h(b)2=14h(a)2+s2h(b)2+14h(a)+12h(a)2+s222s2h(b)2.

    So, for any uvE(G), we have

    FFs,h,1(du,dv)h(max{du,dv})2+s222s2h(min{du,dv})2ω2+s222s2ω2=ω1+s222s2,

    and

    FFs,h,1(du,dv)14h(max{du,dv})2+s2h(min{du,dv})2+14h(max{du,dv})+12h(max{du,dv})2+s222s2h(min{du,dv})214Ω2+s2Ω2+14Ω+12Ω2+s222s2Ω2=14Ω(1+s2+1+21+s222s2).

    Therefore, summing for all uvE(G), we get

    mω1+s222s2ISOFs,h,1(G)14mΩ(1+s2+1+21+s222s2).

    If s>0, then we have

    FFs,h,2(a,b)=h(a)0αxsdx=h(b)h(a)sxs+1s+1|h(a)0=h(b)h(a)s+1.

    Thus, for any uvE(G), we have

    ω2s+1FFs,h,2(du,dv)=h(du)h(dv)s+1Ω2s+1.

    So, summing for all uvE(G), we get

    mω2s+1ISOFs,h,2=1s+1uvE(G)h(du)h(dv)mΩ2s+1.

    The next result will be useful in the proof of Theorem 4.9 below.

    Lemma 4.8. Let F={fα} be an h-admissible set of functions such that fα is a non-decreasing absolutely continuous function with fα0 on [0,) for each α, and a,bZ+ with ab.

    (1) If fα is a non-decreasing function, then

    FF,h,1(a,b)h(a)[fα(h(a))1+fα(h(a))2fα(0)1+fα(0)2+ln(fα(h(a))+1+fα(h(a))2fα(0)+1+fα(0)2)]2(fα(h(a))fα(0)).

    (2) If fα is a non-increasing function, then

    FF,h,1(a,b)h(a)[fα(h(a))1+fα(h(a))2fα(0)1+fα(0)2+ln(fα(h(a))+1+fα(h(a))2fα(0)+1+fα(0)2)]2(fα(h(a))fα(0)).

    Proof. Since there exists fα, we have that fα is continuous on [0,h(a)], and so 1+(fα)2 is bounded on [0,h(a)]. Since fα is an absolutely continuous function on [0,), fα is integrable on [0,h(a)]. Then, 1+(fα)2fα is integrable on [0,h(a)] and

    h(a)01+fα(x)2fα(x)dx=fα(h(a))fα(0)1+u2du=u21+u2+12ln(u+1+u2)|fα(h(a))fα(0)=fα(h(a))21+fα(h(a))2fα(0)21+fα(0)2+12ln(fα(h(a))+1+fα(h(a))2fα(0)+1+fα(0)2). (4.1)

    Since fα is non-decreasing and fα0, the function 1+fα(x)2 is also non-decreasing.

    If fα is also a non-decreasing function, Chebyshev's inequality gives

    1h(a)h(a)01+fα(x)2dxh(a)0fα(x)dxh(a)01+fα(x)2fα(x)dx.

    Consequently,

    FF,h,1(a,b)h(a)[fα(h(a))1+fα(h(a))2fα(0)1+fα(0)2+ln(fα(h(a))+1+fα(h(a))2fα(0)+1+fα(0)2)]2(fα(h(a))fα(0)).

    If fα is a non-increasing function, Chebyshev's inequality also gives

    1h(a)h(a)01+fα(x)2dxh(a)0fα(x)dxh(a)01+fα(x)2fα(x)dx.

    Consequently,

    FF,h,1(a,b)h(a)[fα(h(a))1+fα(h(a))2fα(0)1+fα(0)2+ln(fα(h(a))+1+fα(h(a))2fα(0)+1+fα(0)2)]2(fα(h(a))fα(0)).

    Lemma 4.8 allows us to prove the following inequalities when we consider the set of functions Fs with s1.

    Theorem 4.9. Let G be a graph with m edges, maximum degree Δ, and minimum degree δ. Define Ω=supx[δ,Δ]h(x) and ω=infx[δ,Δ]h(x). Consider the h-admissible set of functions Fs={fα(x)=αxs:α>0} with s1.

    (1) If s2, then

    ISOFs,h,1(G)12mΩ[1+s2+Ωsωln(sΩω+1+s2Ω2ω2)].

    (2) If 1s2, then

    ISOFs,h,1(G)12mω[1+s2+ωsΩln(sωΩ+1+s2ω2Ω2)].

    Proof. Fix a,bZ+ with ab. We have that fα(x)=sαxs1 and fα(x)=s(s1)αxs2. Also, fα is a non-decreasing function and fα0 on [0,h(a)] since s1.

    If s2, then fα is a non-decreasing function on [0,h(a)]. Since fα(h(a))=sh(b)h(a), Lemma 4.8 gives

    FF,h,1(a,b)12h(a)2+s2h(b)2+h(a)22sh(b)ln(sh(b)h(a)+1+s2h(b)2h(a)2).

    So, for every uvE(G), we have

    FF,h,1(du,dv)12Ω[1+s2+Ωsωln(sΩω+1+s2Ω2ω2)].

    If 1s2, then fα is a non-increasing function on [0,h(a)]. Lemma 4.8 gives

    FF,h,1(a,b)12h(a)2+s2h(b)2+h(a)22sh(b)ln(sh(b)h(a)+1+s2h(b)2h(a)2).

    So, for every uvE(G), we have

    FF,h,1(du,dv)12ω[1+s2+ωsΩln(sωΩ+1+s2ω2Ω2)].

    We need the following results.

    Lemma 4.10. Let F={fα} be an h-admissible set of functions such that fα is absolutely continuous for any α. Let a,bZ+ with ab. Then,

    FF,h,1(a,b)h(a)1+fα(0)2+12h(a)2fαfα1+(fα)2L[0,h(a)],FF,h,1(a,b)h(a)1+fα(0)212h(a)2fαfα1+(fα)2L[0,h(a)],FF,h,2(a,b)h(a)fα(0)+12h(a)2fαL[0,h(a)],FF,h,2(a,b)h(a)fα(0)12h(a)2fαL[0,h(a)].

    Proof. Define g(x)=1+fα(x)21+fα(0)2. Then, g(0)=0 and Lemma 3.4 give

    h(a)0g(x)dx12h(a)2gL[0,h(a)],FF,h,1(a,b)h(a)1+fα(0)212h(a)2fαfα1+(fα)2L[0,h(a)].

    If we replace g by g, then we obtain

    h(a)0g(x)dx12h(a)2gL[0,h(a)],FF,h,1(a,b)h(a)1+fα(0)212h(a)2fαfα1+(fα)2L[0,h(a)].

    Let us define y(x)=fα(x)fα(0). Then, y(0)=0 and Lemma 3.4 imply

    h(a)0y(x)dx12h(a)2yL[0,h(a)],FF,h,2(a,b)h(a)fα(0)12h(a)2fαL[0,h(a)].

    If we replace y with y, then we obtain

    h(a)0y(x)dx12h(a)2yL[0,h(a)],FF,h,2(a,b)h(a)fα(0)12h(a)2fαL[0,h(a)].

    Next, let us consider a new set of functions Gs.

    Proposition 4.11. The family Gs={gα(x)=αesx:α>0} for s0 is h-admissible.

    (1) If s>0, we have

    maxx[0,h(a)]|gα(x)gα(x)1+ga(x)2|=s3h(b)21+s2h(b)2.

    (2) If s<0, we have

    maxx[0,h(a)]|gα(x)gα(x)1+ga(x)2|=|s|3h(b)2e2sh(a)1+s2h(b)2e2sh(a).

    Proof. Let a,bZ+ with ab. If we take α=h(b)esh(a), then gα(h(a))=h(b)esh(a)esh(a)=h(b). Also, gα is a positive C function for each α. Therefore, Gs is h-admissible.

    Note that gα(x)=sgα(x) and gα(x)=s2gα(x). For each fixed s0, let us define

    ϕs(x)=gα(x)gα(x)1+ga(x)2=s3gα(x)21+s2gα(x)2.

    We have that ϕs is positive or negative if s is positive or negative, respectively. Also, we have

    ddxϕs(x)=2s4gα(x)21+s2gα(x)2s6ga(x)41+s2gα(x)21+s2gα(x)2=2s4gα(x)2+s6gα(x)4(1+s2gα(x)2)32>0.

    So, the function |ϕs| is decreasing or increasing if s<0 or s>0, respectively.

    Therefore, if s<0, we have

    maxx[0,h(a)]|ϕs(x)|=|ϕs(0)|=|s|3h(b)2e2sh(a)1+s2h(b)2e2sh(a)

    and if s>0, we have

    maxx[0,h(a)]|ϕs(x)|=|ϕs(h(a))|=ϕs(h(a))=s3h(b)21+s2h(b)2.

    Lemma 4.10 and Proposition 4.11 allow us to prove the following inequalities for the h-integral Sombor indices.

    Theorem 4.12. Let G be a graph with m edges, maximum degree Δ, and minimum degree δ. Define Ω=supx[δ,Δ]h(x) and ω=infx[δ,Δ]h(x). Let Gs be the h-admissible set of functions Gs={αesx:α>0} with s0. The following facts hold:

    (1) If s>0, then we have

    m(ω1+s2ω2e2sΩs3Ω421+s2Ω2)ISOGs,h,1(G)m(Ω1+s2Ω2e2sω+s3Ω421+s2Ω2).

    (2) If s<0, then we have

    m(ω1+s2ω2e2sΩs3Ω4e2sω21+s2Ω2e2sω)ISOGs,h,1(G)m2Ω+s2Ω3e2sω(2+sΩ)21+s2Ω2e2sω.

    (3) We have

    ISOGs,h,2(G)=1suvE(G)h(min{du,dv})(1esh(max{du,dv}))

    and

    mωs(1esω)ISOGs,h,2(G)mΩs(1esΩ).

    Proof. If s>0, then Lemma 4.10 and Proposition 4.11 give

    FGs,h,1(a,b)h(a)1+gα(0)2+12h(a)2maxx[0,h(a)]|gα(x)gα(x)1+gα(x)2|=h(a)1+s2h(b)2e2sh(a)+s3h(a)2h(b)221+s2h(b)2,FGs,h,1(a,b)h(a)1+gα(0)212h(a)2maxx[0,h(a)]|gα(x)gα(x)1+gα(x)2|=h(a)1+s2h(b)2e2sh(a)s3h(a)2h(b)221+s2h(b)2.

    Since the function x21+s2x2 is increasing for x>0, we have, for every uvE(G),

    ω1+s2ω2e2sΩs3Ω421+s2Ω2FGs,h,1(du,dv)Ω1+s2Ω2e2sω+s3Ω421+s2Ω2.

    The first result follows by summing for each uvE(G).

    Now, suppose s<0. Lemma 4.10 and Proposition 4.11 give

    FGs,h,1(a,b)h(a)1+gα(0)2+12h(a)2maxx[0,h(a)]|gα(x)gα(x)1+gα(x)2|=h(a)1+s2h(b)2e2sh(a)+s3h(a)2h(b)2e2sh(a)21+s2h(b)2e2sh(a),FGs,h,1(a,b)h(a)1+gα(0)212h(a)2maxx[0,h(a)]|gα(x)gα(x)1+gα(x)2|=h(a)1+s2h(b)2e2sh(a)s3h(a)2h(b)2e2sh(a)21+s2h(b)2e2sh(a).

    So, for every uvE(G), we have

    FGs,h,1(du,dv)Ω1+s2Ω2e2sω+s3Ω4e2sω21+s2Ω2e2sω=2Ω+s2Ω3e2sω(2+sΩ)21+s2Ω2e2sω,

    and

    FGs,h,1(du,dv)ω1+s2ω2e2sΩs3Ω4e2sω21+s2Ω2e2sω.

    Then, the second result follows by summing for each uvE(G).

    Finally, we have

    FGs,h,2(a,b)=h(a)0αesxdx=1sαesx|h(a)0=1sh(b)1sh(b)esh(a).

    Thus, for each uvE(G), we have

    FGs,h,2(du,dv)=1sh(min{du,dv})(1esh(max{du,dv}))

    and

    ωs(1esω)FGs,h,2(du,dv)Ωs(1esΩ).

    Note that these inequalities also hold if s<0.

    This section examines the applicability of the proposed h-integral Sombor indices within the framework of Quantitative Structure–Property Relationship (QSPR) analysis. To this end, we assess the predictive performance of these indices, across four families of functions, in modeling the standard enthalpy of vaporization (ΔHvap) of octane isomers.

    The dataset used in this study comprises all 18 structural isomers of octane, with their respective experimental values of standard enthalpy of vaporization (ΔHvap) sourced directly from the NIST Chemistry WebBook. No additional preprocessing was required as the data had already been standardized and validated in previous literature. Measurement uncertainties reported by NIST are typically within ±0.024, a range considered acceptable for modeling purposes.

    The specific families of functions employed in this study are listed below:

    Fp={αxp}.

    Gp={αepx}.

    Hp={α(sin(px)+1.1)}.

    Ip={α(cos(px)+1.1)}.

    It can be easily shown that these families of functions are indeed h-admissible. After testing several h-admissible families, we have chosen these four families because of their good predictive properties. Note that the use of polynomials, exponential, and trigonometric functions is natural for its regular use in many mathematical problems.

    Figure 1 presents color maps displaying the absolute value of the Pearson correlation coefficient (|r|) between the standard enthalpy of vaporization (ΔHvap) and the first (left) and second (right) h-integral Sombor indices, evaluated at the four families of h-admissible functions. For the Fp (panels (a) and (b)) and the Gp (panels (c) and (d)) families, the parameter grid spans p,q(0,10] with a step size of 0.1, using h(x)=xq and h(x)=qlnx, respectively. For the trigonometric families Hp (panels (e) and (f)) and Ip (panels (g) and (h)), we consider p,q(0,2] with increments of 0.02, using the transformation h(x)=qx. Each subplot marks the optimal pair (p,q) that maximizes |r| with a red dot. Darker regions in the color scale correspond to higher correlation values.

    Figure 1.  Absolute Pearson correlation coefficient (|r|) between the standard enthalpy of vaporization (ΔHvap) and the first (left column) and second (right column) h-integral Sombor indices, computed for four families of h-admissible functions. Each panel corresponds to a specific index family: (a)–(b) Fp with h(x)=xq, (c)–(d) Gp with h(x)=qlnx, (e)–(f) Hp and (g)–(h) Ip with h(x)=qx. Red dots mark the parameter pairs (p,q) yielding maximum |r|.

    We constructed linear regression models of the form ΔHvap=c1ISOF,h,i+c2 with i=1,2. The simple linear regression method was used for this purpose, and the following models were obtained:

    ΔHvap=0.188ISOF1,h(x)=x0.8,1+12.938,ΔHvap=5.018ISOF0.2,h(x)=x0.2,2+45.752,ΔHvap=0.762ISOG0.5,h(x)=0.4lnx,1+11.494,ΔHvap=0.805ISOG2.2,h(x)=2.1lnx,2+7.354,ΔHvap=0.866ISOH0.14,h(x)=0.12x,1+11.342,ΔHvap=0.00955ISOH1.58,h(x)=1.24x,2+8.07,ΔHvap=0.866ISOI0.14,h(x)=0.12x,1+11.342,ΔHvap=0.00437ISOI1.26,h(x)=1.04x,2+8.27. (5.1)

    Figure 2 displays the fitted models compared with experimental data. Blue dots represent experimental values, red lines denote the predicted models.

    Figure 2.  Linear regression of ΔHvap against the first (left) and second (right) h-integral Sombor indices for the optimal parameter combinations (p,q) maximizing |r|. Panels (a)–(h) correspond to the four index families as in Figure 1. Blue dots indicate experimental values, red lines show the fitted models from Eq (5.1).

    Table 1 presents the highest values of |r| and the corresponding optimal combinations of the parameters p and q for each family of functions considered in this study. Also, the table includes the regression and statistical parameters of the above models.

    Table 1.  Regression parameters for the models in Eq. (5.1), including optimal values of (p,q) for each function family. r denotes the Pearson correlation coefficient, c1 and c2 are the slope and intercept, respectively, SE is the standard error, F is the F-statistic, and SF is the corresponding p-value.
    h(x) Family Index p q r c1 c2 SE F SF
    xq Fp ISOFp,h,1 1.0 0.8 0.96 0.188 12.938 0.111 186.16 3.14×1010
    ISOFp,h,2 0.2 0.2 0.932 5.018 45.752 0.143 105.4 1.9×108
    qln(x) Gp ISOGp,h,1 0.5 0.4 0.977 0.762 11.494 0.084 334.6 3.77×1012
    ISOGp,h,2 2.2 2.1 0.991 0.805 7.354 0.053 866.6 2.31×1015
    qx Hp ISOHp,h,1 0.14 0.12 0.968 0.866 11.342 0.099 237 5.17×1011
    ISOHp,h,2 1.58 1.24 0.958 0.00955 8.07 0.113 179.7 4.07×1010
    qx Ip ISOIp,h,1 0.14 0.12 0.968 0.866 11.342 0.099 237.2 5.14×1011
    ISOIp,h,2 1.26 1.04 0.947 0.00437 8.27 0.127 137.7 2.85×109

     | Show Table
    DownLoad: CSV

    In addition to the correlation coefficient, we computed regression metrics including the root mean squared error (RMSE), mean absolute error (MAE), and coefficient of determination (R2), summarized in Table 2.

    Table 2.  Performance metrics for the linear regression models in Eq (5.1). RMSE: root mean squared error; MAE: mean absolute error; R2: coefficient of determination.
    Index RMSE MAE R2
    ISOFp,h,1 0.105 0.078 0.921
    ISOFp,h,2 0.135 0.103 0.868
    ISOGp,h,1 0.080 0.057 0.954
    ISOGp,h,2 0.050 0.037 0.982
    ISOHp,h,1 0.094 0.073 0.937
    ISOHp,h,2 0.106 0.078 0.919
    ISOIp,h,1 0.094 0.073 0.937
    ISOIp,h,2 0.123 0.093 0.892

     | Show Table
    DownLoad: CSV

    To complement the standard regression analysis, we performed a leave-one-out cross validation (LOOCV) procedure for all models described in Eq (5.1). This validation technique provides an estimate of the predictive performance of the models when applied to unseen data, offering a more rigorous evaluation than training-set statistics alone. For each model, we computed the root mean squared error (LOOCV-RMSE), mean absolute error (LOOCV-MAE), and coefficient of determination (LOOCV-R2) across the validation iterations. The results of this analysis are summarized in Table 3.

    Table 3.  Leave-one-out cross validation (LOOCV) performance metrics for the models in Eq (5.1). LOOCV-RMSE: root mean squared error; LOOCV-MAE: mean absolute error; LOOCV-R2: coefficient of determination computed on validation predictions.
    Index LOOCV-RMSE LOOCV-MAE LOOCV-R2
    ISOFp,h,1 0.123 0.090 0.891
    ISOFp,h,2 0.155 0.119 0.827
    ISOGp,h,1 0.092 0.065 0.939
    ISOGp,h,2 0.056 0.042 0.978
    ISOHp,h,1 0.108 0.083 0.916
    ISOHp,h,2 0.125 0.095 0.887
    ISOIp,h,1 0.108 0.083 0.916
    ISOIp,h,2 0.139 0.105 0.860

     | Show Table
    DownLoad: CSV

    The results obtained in this study underscore the substantial predictive capacity of the proposed h-integral Sombor indices, whose performance is governed by the choice of parameters p and q within the corresponding families of functions. The fitted models reported in Eq (5.1) exhibit consistently strong linear associations between the indices and the standard enthalpy of vaporization (ΔHvap), as evidenced by the high absolute values of the Pearson correlation coefficient across all tested families. Moreover, the cross-validated metrics obtained through LOOCV indicate that the models retain high predictive accuracy when applied to unseen data, thereby confirming their statistical robustness and generalizability.

    Among the four families explored, the exponential-based functions Gp, in combination with the logarithmic transformation h(x)=qlnx, delivered the most accurate results. Specifically, the model ISOG2.2,h(x)=2.1lnx,2 achieved |r|=0.991, an RMSE of 0.05, an MAE of 0.037, and the highest coefficient of determination (R2=0.982) in the training phase (Table 2). This model also demonstrated superior performance under LOOCV, with an RMSE of 0.056, MAE of 0.042, and R2=0.978 (Table 3), reflecting minimal overfitting and strong predictive reliability.

    The remaining function families, Fp (power-law), Hp (sine), and Ip (cosine), also produced statistically significant models, with slightly lower but still robust performance metrics. Notably, the first index variant for both trigonometric families achieved their maximum predictive accuracy at the same optimal parameter values (p=0.14,q=0.12) and yielded nearly identical regression outcomes. For instance, the models ISOH0.14,h(x)=0.12x,1 and ISOI0.14,h(x)=0.12x,1 both attained |r|=0.968, RMSE = 0.094, and LOOCV-R2=0.916, indicating that the sine and cosine transformations, despite their distinct functional forms, can encode topologically equivalent information when applied within this framework.

    Ivan Gutman introduced the Sombor index in 2021, a new topological index with an important geometric meaning. This index has demonstrated remarkable growth in research activity over recent years.

    In [19], the geometric approach of the SO index is emphasized, and two new indices (the Sombor integral indices) are defined. In this paper, following this geometric idea, we propose some generalizations of the Sombor integral indices: the h-integral Sombor indices.

    Besides, we study the properties of these indices, proving several lower and upper bounds, and some relations between them.

    Also, we show their application in modeling the enthalpy of vaporization property of octane isomers. Recall that octane isomers are widely recognized for their wide range of applications.

    Finally, we would like to propose two open problems in which we are very interested: to compare the predictive capability of the h-integral Sombor indices with that of the known Kirchhoff and resistance-based indices, and to find relations between these indices and the h-integral Sombor indices. See [31,32,33] and the references therein for background about these indices.

    All the authors contributed equally to this work. All authors have read and approved the final version of the manuscript for publication.

    The authors declare they have not used Artificial Intelligence (AI) tools in the creation of this article.

    We would like to thank the referees for their comments which have improved the contents and presentation of this paper.

    Prof. José M. Rodríguez is the Guest Editor of special issue "Graph theory and its applications, 2nd Edition" for AIMS Mathematics. Prof. José M. Rodríguez was not involved in the editorial review and the decision to publish this article.

    The authors confirm that the content of this article has no conflict of interest or competing interests.



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