diff --git a/app/routers/predict.py b/app/routers/predict.py
index a64bb3b..2a289db 100644
--- a/app/routers/predict.py
+++ b/app/routers/predict.py
@@ -1,11 +1,15 @@
-import subprocess
-from fastapi import APIRouter, HTTPException, status, Response, Body
+from fastapi import APIRouter, HTTPException, status, UploadFile, File, Form
 from app.schemas import HealthCheck
-from app.schemas.respredict_response_schema import ResPredictModel
-from app.schemas.error import ErrorResponse, BadRequestModel, NotFoundModel
-import uuid
-from typing import Annotated
+from pydantic import BaseModel, Field, model_validator
+from typing import Annotated, List, Literal, Optional, Union
+from enum import Enum
+import subprocess
+import json
+import tempfile
 import os
+import uuid
+import time
+from pathlib import Path
 
 router = APIRouter(
     prefix="/predict",
@@ -14,6 +18,432 @@
     responses={404: {"description": "Not Found"}},
 )
 
+# Container name for nmr-cli (from docker-compose.yml)
+NMR_CLI_CONTAINER = "nmr-converter"
+SHARED_VOLUME_PATH = "/shared"
+
+
+# ============================================================================
+# ENUMS
+# ============================================================================
+
+
+class SpectraType(str, Enum):
+    PROTON = "proton"
+    CARBON = "carbon"
+    COSY = "cosy"
+    HSQC = "hsqc"
+    HMBC = "hmbc"
+
+
+class PeakShape(str, Enum):
+    GAUSSIAN = "gaussian"
+    LORENTZIAN = "lorentzian"
+
+
+class Solvent(str, Enum):
+    ANY = "Any"
+    CHLOROFORM = "Chloroform-D1 (CDCl3)"
+    DMSO = "Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)"
+    METHANOL = "Methanol-D4 (CD3OD)"
+    D2O = "Deuteriumoxide (D2O)"
+    ACETONE = "Acetone-D6 ((CD3)2CO)"
+    CCL4 = "TETRACHLORO-METHANE (CCl4)"
+    PYRIDINE = "Pyridin-D5 (C5D5N)"
+    BENZENE = "Benzene-D6 (C6D6)"
+    NEAT = "neat"
+    THF = "Tetrahydrofuran-D8 (THF-D8, C4D4O)"
+
+
+# ============================================================================
+# ENGINE-SPECIFIC OPTIONS
+# ============================================================================
+
+
+class FromTo(BaseModel):
+    """Range with from/to values in ppm"""
+    from_: float = Field(..., alias="from", description="From in ppm")
+    to: float = Field(..., description="To in ppm")
+
+    model_config = {"populate_by_name": True}
+
+
+class NbPoints2D(BaseModel):
+    x: int = Field(default=1024, description="2D spectrum X-axis points")
+    y: int = Field(default=1024, description="2D spectrum Y-axis points")
+
+
+class Options1D(BaseModel):
+    """1D spectrum generation options for nmrdb.org"""
+    proton: FromTo = Field(
+        default=FromTo.model_validate({"from": -1, "to": 12}),
+        description="Proton (1H) range in ppm",
+    )
+    carbon: FromTo = Field(
+        default=FromTo.model_validate({"from": -5, "to": 220}),
+        description="Carbon (13C) range in ppm",
+    )
+    nbPoints: int = Field(default=2**17, description="1D number of points")
+    lineWidth: float = Field(default=1, description="1D line width")
+
+    model_config = {"populate_by_name": True}
+
+
+class Options2D(BaseModel):
+    """2D spectrum generation options for nmrdb.org"""
+    nbPoints: NbPoints2D = Field(
+        default_factory=NbPoints2D,
+        description="2D number of points",
+    )
+
+
+class NmrdbOptions(BaseModel):
+    """Options for the nmrdb.org prediction engine"""
+    name: str = Field(default="", description="Compound name")
+    frequency: float = Field(default=400, description="NMR frequency (MHz)")
+    one_d: Options1D = Field(
+        alias="1d",
+        default_factory=Options1D,
+        description="1D spectrum options",
+    )
+    two_d: Options2D = Field(
+        alias="2d",
+        default_factory=Options2D,
+        description="2D spectrum options",
+    )
+    autoExtendRange: bool = Field(
+        default=True,
+        description="Auto extend range if signals fall outside",
+    )
+
+    model_config = {"populate_by_name": True}
+
+
+class NmrshiftOptions(BaseModel):
+    """Options for the nmrshift prediction engine"""
+    id: int = Field(default=1, description="Input ID")
+    shifts: str = Field(default="1", description="Chemical shifts")
+    solvent: Solvent = Field(default=Solvent.DMSO, description="NMR solvent")
+    from_ppm: Optional[float] = Field(
+        default=None,
+        alias="from",
+        description="From in (ppm) for spectrum generation",
+    )
+    to_ppm: Optional[float] = Field(
+        default=None,
+        alias="to",
+        description="To in (ppm) for spectrum generation",
+    )
+    nbPoints: int = Field(default=1024, description="Number of points")
+    lineWidth: float = Field(default=1, description="Line width")
+    frequency: float = Field(default=400, description="NMR frequency (MHz)")
+    tolerance: float = Field(
+        default=0.001, description="Tolerance to group peaks")
+    peakShape: PeakShape = Field(
+        default=PeakShape.LORENTZIAN, description="Peak shape")
+
+    model_config = {"populate_by_name": True}
+
+
+# ============================================================================
+# REQUEST MODELS
+# ============================================================================
+
+
+NMRDB_SUPPORTED_SPECTRA = {"proton", "carbon", "cosy", "hsqc", "hmbc"}
+NMRSHIFT_SUPPORTED_SPECTRA = {"proton", "carbon"}
+
+
+class NmrdbPredictRequest(BaseModel):
+    """Prediction request using the nmrdb.org engine"""
+    engine: Literal["nmrdb.org"] = Field(..., description="Prediction engine")
+    structure: str = Field(..., description="MOL file content")
+    spectra: List[SpectraType] = Field(...,
+                                       description="Spectra types", min_length=1)
+    options: NmrdbOptions = Field(default_factory=NmrdbOptions)
+
+    @model_validator(mode="after")
+    def validate_spectra(self):
+        unsupported = [
+            s.value for s in self.spectra if s.value not in NMRDB_SUPPORTED_SPECTRA]
+        if unsupported:
+            raise ValueError(
+                f"nmrdb.org does not support: {unsupported}. "
+                f"Supported: {sorted(NMRDB_SUPPORTED_SPECTRA)}"
+            )
+        return self
+
+
+class NmrshiftPredictRequest(BaseModel):
+    """Prediction request using the nmrshift engine"""
+    engine: Literal["nmrshift"] = Field(..., description="Prediction engine")
+    structure: str = Field(..., description="MOL file content")
+    spectra: List[SpectraType] = Field(...,
+                                       description="Spectra types", min_length=1)
+    options: NmrshiftOptions = Field(default_factory=NmrshiftOptions)
+
+    @model_validator(mode="after")
+    def validate_spectra(self):
+        unsupported = [
+            s.value for s in self.spectra if s.value not in NMRSHIFT_SUPPORTED_SPECTRA]
+        if unsupported:
+            raise ValueError(
+                f"nmrshift does not support: {unsupported}. "
+                f"Supported: {sorted(NMRSHIFT_SUPPORTED_SPECTRA)}"
+            )
+        return self
+
+
+# File upload request models - same options as structure models
+class NmrdbFileRequest(BaseModel):
+    """File upload prediction request using the nmrdb.org engine"""
+    engine: Literal["nmrdb.org"] = Field(..., description="Prediction engine")
+    spectra: List[SpectraType] = Field(...,
+                                       description="Spectra types", min_length=1)
+    options: NmrdbOptions = Field(default_factory=NmrdbOptions)
+
+    @model_validator(mode="after")
+    def validate_spectra(self):
+        unsupported = [
+            s.value for s in self.spectra if s.value not in NMRDB_SUPPORTED_SPECTRA]
+        if unsupported:
+            raise ValueError(
+                f"nmrdb.org does not support: {unsupported}. "
+                f"Supported: {sorted(NMRDB_SUPPORTED_SPECTRA)}"
+            )
+        return self
+
+
+class NmrshiftFileRequest(BaseModel):
+    """File upload prediction request using the nmrshift engine"""
+    engine: Literal["nmrshift"] = Field(..., description="Prediction engine")
+    spectra: List[SpectraType] = Field(...,
+                                       description="Spectra types", min_length=1)
+    options: NmrshiftOptions = Field(default_factory=NmrshiftOptions)
+
+    @model_validator(mode="after")
+    def validate_spectra(self):
+        unsupported = [
+            s.value for s in self.spectra if s.value not in NMRSHIFT_SUPPORTED_SPECTRA]
+        if unsupported:
+            raise ValueError(
+                f"nmrshift does not support: {unsupported}. "
+                f"Supported: {sorted(NMRSHIFT_SUPPORTED_SPECTRA)}"
+            )
+        return self
+
+
+PredictRequest = Annotated[
+    Union[NmrdbPredictRequest, NmrshiftPredictRequest],
+    Field(discriminator="engine"),
+]
+
+FileRequest = Annotated[
+    Union[NmrdbFileRequest, NmrshiftFileRequest],
+    Field(discriminator="engine"),
+]
+
+
+# ============================================================================
+# CLI BUILDERS
+# ============================================================================
+
+
+def build_nmrdb_args(options: NmrdbOptions, spectra: List[SpectraType]) -> list[str]:
+    """Build CLI arguments for nmrdb.org"""
+    one_d = options.one_d
+    two_d = options.two_d
+
+    args = [
+        "--engine", "nmrdb.org",
+        "--spectra", *[s.value for s in spectra],
+        "--frequency", str(options.frequency),
+        "--protonFrom", str(one_d.proton.from_),
+        "--protonTo", str(one_d.proton.to),
+        "--carbonFrom", str(one_d.carbon.from_),
+        "--carbonTo", str(one_d.carbon.to),
+        "--nbPoints1d", str(one_d.nbPoints),
+        "--lineWidth", str(one_d.lineWidth),
+        "--nbPoints2dX", str(two_d.nbPoints.x),
+        "--nbPoints2dY", str(two_d.nbPoints.y),
+    ]
+
+    if options.name:
+        args.extend(["--name", options.name])
+    if not options.autoExtendRange:
+        args.append("--no-autoExtendRange")
+
+    return args
+
+
+def build_nmrshift_args(options: NmrshiftOptions, spectra: List[SpectraType]) -> list[str]:
+    """Build CLI arguments for nmrshift"""
+    args = [
+        "--engine", "nmrshift",
+        "--spectra", *[s.value for s in spectra],
+        "--id", str(options.id),
+        "--shifts", options.shifts,
+        "--solvent", options.solvent.value,
+        "--nbPoints", str(options.nbPoints),
+        "--lineWidth", str(options.lineWidth),
+        "--frequency", str(options.frequency),
+        "--tolerance", str(options.tolerance),
+        "--peakShape", options.peakShape.value,
+    ]
+
+    if options.from_ppm is not None:
+        args.extend(["--from", str(options.from_ppm)])
+    if options.to_ppm is not None:
+        args.extend(["--to", str(options.to_ppm)])
+
+    return args
+
+
+def build_cli_args(request: Union[NmrdbPredictRequest, NmrshiftPredictRequest,
+                                  NmrdbFileRequest, NmrshiftFileRequest]) -> list[str]:
+    """Build CLI args from any request type"""
+    if isinstance(request, (NmrdbPredictRequest, NmrdbFileRequest)):
+        return build_nmrdb_args(request.options, request.spectra)
+    elif isinstance(request, (NmrshiftPredictRequest, NmrshiftFileRequest)):
+        return build_nmrshift_args(request.options, request.spectra)
+    else:
+        raise HTTPException(
+            status_code=400, detail=f"Unknown engine type: {type(request)}")
+
+
+# ============================================================================
+# HELPERS
+# ============================================================================
+
+
+def copy_file_to_container(local_path: str, container_path: str) -> None:
+    """Copy file to container"""
+    try:
+        subprocess.run(
+            ["docker", "cp", local_path,
+                f"{NMR_CLI_CONTAINER}:{container_path}"],
+            check=True,
+            capture_output=True,
+            timeout=30
+        )
+    except subprocess.CalledProcessError as e:
+        error_msg = e.stderr.decode("utf-8") if e.stderr else "Unknown error"
+        raise HTTPException(
+            status_code=500, detail=f"Failed to copy file: {error_msg}")
+
+
+def remove_file_from_container(container_path: str) -> None:
+    """Remove file from container"""
+    try:
+        subprocess.run(
+            ["docker", "exec", NMR_CLI_CONTAINER, "rm", "-f", container_path],
+            capture_output=True,
+            timeout=10
+        )
+    except Exception:
+        pass
+
+
+def execute_cli(cmd: list[str], engine: str) -> dict:
+    """Execute CLI command and return parsed JSON"""
+    timeout = 300 if engine == "nmrdb.org" else 120
+    start_time = time.time()
+
+    try:
+        result = subprocess.run(
+            ["docker", "exec", NMR_CLI_CONTAINER] + cmd,
+            capture_output=True,
+            text=False,
+            timeout=timeout
+        )
+    except subprocess.TimeoutExpired:
+        raise HTTPException(
+            status_code=408,
+            detail={
+                "message": f"Prediction timed out after {timeout}s",
+                "engine": engine,
+                "hint": "nmrdb.org predictions can take 30-60s, try again or use nmrshift for faster results",
+            }
+        )
+    except FileNotFoundError:
+        raise HTTPException(
+            status_code=500,
+            detail={
+                "message": "Docker not found or nmr-converter container is not running",
+                "hint": "Run: docker compose up -d",
+            }
+        )
+
+    elapsed = round(time.time() - start_time, 2)
+    stdout = result.stdout.decode("utf-8", errors="replace").strip()
+    stderr = result.stderr.decode("utf-8", errors="replace").strip()
+
+    if result.returncode != 0:
+        raise HTTPException(
+            status_code=422,
+            detail={
+                "message": "NMR CLI command failed",
+                "engine": engine,
+                "exit_code": result.returncode,
+                "error": stderr or "No error output from CLI",
+                "elapsed_seconds": elapsed,
+            }
+        )
+
+    if not stdout:
+        raise HTTPException(
+            status_code=500,
+            detail={
+                "message": "NMR CLI returned empty output",
+                "engine": engine,
+                "exit_code": result.returncode,
+                "stderr": stderr or "No error output from CLI",
+                "elapsed_seconds": elapsed,
+                "hint": "Check that all required CLI arguments are valid",
+            }
+        )
+
+    # Strip any warning/info messages printed before the JSON output
+    json_start = stdout.find('{')
+    if json_start > 0:
+        warnings = stdout[:json_start].strip()
+        print(f"[WARN] CLI warnings before JSON: {warnings}")
+        stdout = stdout[json_start:]
+
+    try:
+        return json.loads(stdout)
+    except json.JSONDecodeError as e:
+        raise HTTPException(
+            status_code=500,
+            detail={
+                "message": "NMR CLI returned invalid JSON",
+                "engine": engine,
+                "parse_error": str(e),
+                "stdout_preview": stdout[:500],
+                "stderr": stderr or "No error output from CLI",
+                "elapsed_seconds": elapsed,
+            }
+        )
+
+
+def run_predict_command(structure: str, cli_args: list[str], engine: str) -> dict:
+    """Execute nmr-cli predict with structure string"""
+    # CRITICAL: Escape newlines for CLI
+    structure_escaped = structure.replace('\n', '\\n')
+    cmd = ["nmr-cli", "predict", "-s", structure_escaped] + cli_args
+    return execute_cli(cmd, engine)
+
+
+def run_predict_command_with_file(file_path: str, cli_args: list[str], engine: str) -> dict:
+    """Execute nmr-cli predict with file"""
+    cmd = ["nmr-cli", "predict", "--file", file_path] + cli_args
+    return execute_cli(cmd, engine)
+
+
+# ============================================================================
+# HEALTH CHECK
+# ============================================================================
+
 
 @router.get("/", include_in_schema=False)
 @router.get(
@@ -26,120 +456,190 @@
     response_model=HealthCheck,
 )
 def get_health() -> HealthCheck:
-    """
-    ## Perform a Health Check
-    Endpoint to perform a healthcheck on. This endpoint can primarily be used by Docker
-    to ensure a robust container orchestration and management are in place. Other
-    services that rely on the proper functioning of the API service will not deploy if this
-    endpoint returns any other HTTP status code except 200 (OK).
-    Returns:
-        HealthCheck: Returns a JSON response with the health status
-    """
+    """Health check endpoint"""
     return HealthCheck(status="OK")
 
 
+# ============================================================================
+# ENDPOINTS
+# ============================================================================
+
+
 @router.post(
-    "/respredict",
-    summary="",
-    responses={
-        200: {
-            "description": "Successful response",
-            "model": ResPredictModel,
-        },
-        400: {"description": "Bad Request", "model": BadRequestModel},
-        404: {"description": "Not Found", "model": NotFoundModel},
-        422: {"description": "Unprocessable Entity", "model": ErrorResponse},
-    },
+    "/",
+    tags=["predict"],
+    summary="Predict NMR spectra from MOL string",
+    response_description="Predicted spectra in NMRium JSON format",
+    status_code=status.HTTP_200_OK,
 )
-async def predict_mol(
-    data: Annotated[
-        str,
-        Body(
-            embed=False,
-            media_type="text/plain",
-            openapi_examples={
-                "example1": {
-                    "summary": "Example: C",
-                    "value": """
-  CDK     09012310592D
-
-  1  0  0  0  0  0  0  0  0  0999 V2000
-    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-M  END""",
-                },
+async def predict_from_structure(request: PredictRequest):
+    """
+    ## Predict NMR spectra from MOL string
+
+    **Note:** nmrdb.org predictions take 30-60s. Use curl/Postman, not Swagger.
+
+    **Engines:**
+    - **nmrshift** — Supports: proton, carbon
+    - **nmrdb.org** — Supports: proton, carbon, cosy, hsqc, hmbc
+
+    **Example (nmrshift):**
+    ```json
+    {
+        "engine": "nmrshift",
+        "structure": "\\n  Mrv2311...\\nM  END",
+        "spectra": ["proton"],
+        "options": {
+            "solvent": "Chloroform-D1 (CDCl3)",
+            "frequency": 400,
+            "nbPoints": 1024,
+            "lineWidth": 1,
+            "peakShape": "lorentzian"
+        }
+    }
+    ```
+
+    **Example (nmrdb.org):**
+    ```json
+    {
+        "engine": "nmrdb.org",
+        "structure": "\\n  Mrv2311...\\nM  END",
+        "spectra": ["proton", "carbon"],
+        "options": {
+            "name": "Benzene",
+            "frequency": 400,
+            "1d": {
+                "proton": {"from": -1, "to": 12},
+                "carbon": {"from": -5, "to": 220},
+                "nbPoints": 131072,
+                "lineWidth": 1
             },
-        ),
-    ]
+            "autoExtendRange": true
+        }
+    }
+    ```
+    """
+    try:
+        cli_args = build_cli_args(request)
+        return run_predict_command(request.structure, cli_args, request.engine)
+    except HTTPException:
+        raise
+    except Exception as e:
+        raise HTTPException(status_code=422, detail=f"Error: {e}")
+
+
+@router.post(
+    "/file",
+    tags=["predict"],
+    summary="Predict NMR spectra from uploaded MOL file",
+    response_description="Predicted spectra in NMRium JSON format",
+    status_code=status.HTTP_200_OK,
+)
+async def predict_from_file(
+    file: UploadFile = File(..., description="MOL file"),
+    request: str = Form(..., description="""JSON string with engine, spectra and options. Examples:
+
+nmrshift: {"engine": "nmrshift", "spectra": ["proton"], "options": {"solvent": "Chloroform-D1 (CDCl3)", "frequency": 400, "nbPoints": 1024, "lineWidth": 1, "peakShape": "lorentzian"}}
+
+nmrdb.org: {"engine": "nmrdb.org", "spectra": ["proton", "carbon"], "options": {"name": "Benzene", "frequency": 400, "1d": {"proton": {"from": -1, "to": 12}, "carbon": {"from": -5, "to": 220}, "nbPoints": 131072, "lineWidth": 1}, "autoExtendRange": true}}
+"""),
 ):
     """
-    Standardize molblock using the ChEMBL curation pipeline
-    and return the standardized molecule, SMILES, InChI, and InCHI-Key.
+    ## Predict NMR spectra from uploaded MOL file
 
-    Parameters:
-    - **molblock**: The request body containing the "molblock" string representing the molecule to be standardized.
+    Upload a MOL file and pass engine options as a JSON string in the `request` field.
 
-    Returns:
-    - dict: A dictionary containing the following keys:
-        - "standardized_mol" (str): The standardized molblock of the molecule.
-        - "canonical_smiles" (str): The canonical SMILES representation of the molecule.
-        - "inchi" (str): The InChI representation of the molecule.
-        - "inchikey" (str): The InChI-Key of the molecule.
+    **Note:** nmrdb.org predictions take 30-60s. Use curl/Postman, not Swagger.
 
-    Raises:
-    - ValueError: If the SMILES string is not provided or is invalid.
+    **nmrshift example request field:**
+    ```json
+    {
+        "engine": "nmrshift",
+        "spectra": ["proton"],
+        "options": {
+            "solvent": "Chloroform-D1 (CDCl3)",
+            "frequency": 400,
+            "nbPoints": 1024,
+            "lineWidth": 1,
+            "peakShape": "lorentzian"
+        }
+    }
+    ```
 
+    **nmrdb.org example request field:**
+    ```json
+    {
+        "engine": "nmrdb.org",
+        "spectra": ["proton", "carbon"],
+        "options": {
+            "name": "Benzene",
+            "frequency": 400,
+            "1d": {
+                "proton": {"from": -1, "to": 12},
+                "carbon": {"from": -5, "to": 220},
+                "nbPoints": 131072,
+                "lineWidth": 1
+            },
+            "autoExtendRange": true
+        }
+    }
+    ```
     """
+    local_file_path = None
+    container_file_path = None
+    use_shared_volume = os.path.exists(
+        SHARED_VOLUME_PATH) and os.access(SHARED_VOLUME_PATH, os.W_OK)
+
     try:
-        if data:
-            file_name = "/shared/" + str(uuid.uuid4()) + ".mol"
-            f = open(file_name, "a")
-            f.write(data)
-            f.close()
-            process = subprocess.Popen(
-                [
-                    "docker exec nmr-respredict python3 predict_standalone.py --filename "
-                    + file_name
-                ],
-                stdout=subprocess.PIPE,
-                shell=True,
-            )
-            (output, err) = process.communicate()
-            process.wait()
-            if err:
-                raise HTTPException(status_code=500, detail=err)
-            else:
-                if os.path.exists(file_name):
-                    os.remove(file_name)
-                return Response(content=output, media_type="application/json")
+        # Parse the JSON request field
+        try:
+            request_data = json.loads(request)
+        except json.JSONDecodeError as e:
+            raise HTTPException(
+                status_code=422, detail=f"Invalid JSON in request field: {e}")
+
+        # Validate against the correct model based on engine
+        engine = request_data.get("engine")
+        if engine == "nmrdb.org":
+            parsed_request = NmrdbFileRequest(**request_data)
+        elif engine == "nmrshift":
+            parsed_request = NmrshiftFileRequest(**request_data)
+        else:
+            raise HTTPException(
+                status_code=400, detail=f"Unknown engine: {engine}. Use 'nmrdb.org' or 'nmrshift'")
+
+        # Build CLI args using same builders as structure endpoint
+        cli_args = build_cli_args(parsed_request)
+
+        # Read and save uploaded file
+        contents = await file.read()
+
+        if use_shared_volume:
+            # FAST: Write directly to shared volume
+            filename = f"predict_{uuid.uuid4().hex[:8]}.mol"
+            local_file_path = os.path.join(SHARED_VOLUME_PATH, filename)
+            container_file_path = f"/shared/{filename}"
+            with open(local_file_path, 'wb') as f:
+                f.write(contents)
+        else:
+            # Fallback: Use temp file + docker cp
+            with tempfile.NamedTemporaryFile(delete=False, suffix=".mol") as tmp_file:
+                tmp_file.write(contents)
+                local_file_path = tmp_file.name
+            container_file_path = f"/tmp/{Path(local_file_path).name}"
+            copy_file_to_container(local_file_path, container_file_path)
+
+        return run_predict_command_with_file(container_file_path, cli_args, parsed_request.engine)
+
+    except HTTPException:
+        raise
     except Exception as e:
-        raise HTTPException(status_code=422, detail=str(e))
-
-
-# @router.get(
-#     "/predict",
-#     tags=["predict"],
-#     summary="Load and convert NMR raw data",
-#     #response_model=List[int],
-#     response_description="Load and convert NMR raw data",
-#     status_code=status.HTTP_200_OK,
-# )
-# async def nmr_respredict(url: str):
-#     """
-#     ## Return nmrium json
-
-#     Returns:
-#         Return nmrium json
-#     """
-#     file = "/shared" + str(uuid.uuid4()) + ".mol"
-
-#     process = subprocess.Popen(
-#         ["docker exec nmr-respredict python3 ./predict_standalone.py --filename " + file],
-#         stdout=subprocess.PIPE,
-#         shell=True,
-#     )
-#     (output, err) = process.communicate()
-#     process.wait()
-#     if err:
-#         raise HTTPException(status_code=500, detail=err)
-#     else:
-#         return Response(content=output, media_type="application/json")
+        raise HTTPException(status_code=422, detail=f"Error: {e}")
+    finally:
+        if local_file_path and os.path.exists(local_file_path):
+            try:
+                os.unlink(local_file_path)
+            except Exception:
+                pass
+        if not use_shared_volume and container_file_path:
+            remove_file_from_container(container_file_path)
+        await file.close()
diff --git a/app/scripts/nmr-cli/package-lock.json b/app/scripts/nmr-cli/package-lock.json
index 9e8e05d..536b76a 100644
--- a/app/scripts/nmr-cli/package-lock.json
+++ b/app/scripts/nmr-cli/package-lock.json
@@ -18,7 +18,8 @@
         "mf-parser": "^3.6.0",
         "ml-spectra-processing": "^14.19.0",
         "nmr-processing": "^22.1.0",
-        "playwright": "^1.51.0",
+        "openchemlib": "^9.19.0",
+        "playwright": "^1.56.1",
         "yargs": "^18.0.0"
       },
       "bin": {
@@ -1298,9 +1299,9 @@
       }
     },
     "node_modules/openchemlib": {
-      "version": "9.18.2",
-      "resolved": "https://registry.npmjs.org/openchemlib/-/openchemlib-9.18.2.tgz",
-      "integrity": "sha512-amgDEgH7lLOBGg3sS2XmxjY+n6zC8M+ohJqNgifKACkbjPuzmnzs85rbMHcAndMzn7e6hh7IwJ8FByWKdBhGSg==",
+      "version": "9.19.0",
+      "resolved": "https://registry.npmjs.org/openchemlib/-/openchemlib-9.19.0.tgz",
+      "integrity": "sha512-rA/8tQ7SltRaAf4YfzBp447pnHd/+6aXEIX8JpBNF849fuzoHVuYN4inMOL5KKWgLWYqRLi+FnjfRZI0puYtog==",
       "license": "BSD-3-Clause",
       "peer": true
     },
@@ -1558,4 +1559,4 @@
       }
     }
   }
-}
\ No newline at end of file
+}
diff --git a/app/scripts/nmr-cli/package.json b/app/scripts/nmr-cli/package.json
index c511322..d837bc0 100644
--- a/app/scripts/nmr-cli/package.json
+++ b/app/scripts/nmr-cli/package.json
@@ -24,7 +24,8 @@
     "mf-parser": "^3.6.0",
     "ml-spectra-processing": "^14.19.0",
     "nmr-processing": "^22.1.0",
-    "playwright": "1.56.1",
+    "openchemlib": "^9.19.0",
+    "playwright": "^1.56.1",
     "yargs": "^18.0.0"
   },
   "devDependencies": {
@@ -34,4 +35,4 @@
     "ts-node": "^10.9.2",
     "typescript": "^5.9.3"
   }
-}
\ No newline at end of file
+}
diff --git a/app/scripts/nmr-cli/src/index.ts b/app/scripts/nmr-cli/src/index.ts
index 4368b21..f257c41 100755
--- a/app/scripts/nmr-cli/src/index.ts
+++ b/app/scripts/nmr-cli/src/index.ts
@@ -2,8 +2,8 @@
 import yargs, { type Argv, type CommandModule, type Options } from 'yargs'
 import { loadSpectrumFromURL, loadSpectrumFromFilePath } from './parse/prase-spectra'
 import { generateSpectrumFromPublicationString } from './publication-string'
-import { parsePredictionCommand } from './prediction/parsePredictionCommand'
 import { hideBin } from 'yargs/helpers'
+import { parsePredictionCommand } from './prediction'
 
 const usageMessage = `
 Usage: nmr-cli  <command> [options]
@@ -24,19 +24,40 @@ Arguments for 'parse-publication-string' command:
   publicationString   Publication string
  
 Options for 'predict' command:
-  -ps,--peakShape     Peak shape algorithm (default: "lorentzian") choices: ["gaussian", "lorentzian"]
-  -n, --nucleus       Predicted nucleus, choices: ["1H","13C"]    (required)
+
+Common options:
+  -e, --engine        Prediction engine (required)                choices: ["nmrdb.org", "nmrshift"]
+      --spectra       Spectra types to predict (required)         choices: ["proton", "carbon", "cosy", "hsqc", "hmbc"]
+  -s, --structure     MOL file content (structure) (required)
+
+nmrdb.org engine options:
+      --name          Compound name (default: "")
+      --frequency     NMR frequency (MHz) (default: 400)
+      --protonFrom    Proton (1H) from in ppm (default: -1)
+      --protonTo      Proton (1H) to in ppm (default: 12)
+      --carbonFrom    Carbon (13C) from in ppm (default: -5)
+      --carbonTo      Carbon (13C) to in ppm (default: 220)
+      --nbPoints1d    1D number of points (default: 131072)
+      --lineWidth     1D line width (default: 1)
+      --nbPoints2dX   2D spectrum X-axis points (default: 1024)
+      --nbPoints2dY   2D spectrum Y-axis points (default: 1024)
+      --autoExtendRange  Auto extend range (default: true)
+
+nmrshift engine options:
   -i, --id            Input ID (default: 1)
-  -t, --type          NMR type (default: "nmr;1H;1d")
-  -s, --shifts        Chemical shifts (default: "1")
+      --shifts        Chemical shifts (default: "1")
       --solvent       NMR solvent (default: "Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)")
-  -m, --molText       MOL text (required)
-      --from          From in (ppm)
-      --to            To in (ppm)
+                      choices: ["Any", "Chloroform-D1 (CDCl3)", "Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)",
+                                "Methanol-D4 (CD3OD)", "Deuteriumoxide (D2O)", "Acetone-D6 ((CD3)2CO)",
+                                "TETRACHLORO-METHANE (CCl4)", "Pyridin-D5 (C5D5N)", "Benzene-D6 (C6D6)",
+                                "neat", "Tetrahydrofuran-D8 (THF-D8, C4D4O)"]
+      --from          From in (ppm) for spectrum generation
+      --to            To in (ppm) for spectrum generation
       --nbPoints      Number of points (default: 1024)
       --lineWidth     Line width (default: 1)
       --frequency     NMR frequency (MHz) (default: 400)
       --tolerance     Tolerance to group peaks with close shift (default: 0.001)
+  -ps,--peakShape     Peak shape algorithm (default: "lorentzian") choices: ["gaussian", "lorentzian"]
 
 
 
diff --git a/app/scripts/nmr-cli/src/prediction/engines/base.ts b/app/scripts/nmr-cli/src/prediction/engines/base.ts
new file mode 100644
index 0000000..c60c1bb
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/base.ts
@@ -0,0 +1,64 @@
+import type { Options } from 'yargs'
+import type { Spectrum } from '@zakodium/nmrium-core'
+
+/**
+ * Supported experiment types
+ */
+export type Experiment = 'proton' | 'carbon' | 'cosy' | 'hsqc' | 'hmbc'
+
+/**
+ * Nucleus types used in NMR
+ */
+export type Nucleus = '1H' | '13C'
+
+/**
+ * Map from experiment name to nucleus
+ */
+export const experimentToNucleus: Record<string, Nucleus> = {
+    proton: '1H',
+    carbon: '13C',
+}
+
+/**
+ * Base interface that all engines must implement
+ */
+export interface Engine {
+    /** Unique engine identifier (e.g., 'nmrdb.org') */
+    readonly id: string
+
+    readonly name: string
+    readonly description: string
+    readonly supportedSpectra: readonly Experiment[]
+
+    /** Command-line options specific to this engine */
+    readonly options: Record<string, Options>
+
+    /** List of required option keys */
+    readonly requiredOptions: readonly string[]
+
+    /**
+     * Build the payload options for the API request
+     * @param argv - Command line arguments
+     * @returns Options object to send in the API payload
+     */
+    buildPayloadOptions(argv: Record<string, unknown>): any
+
+    /**
+     * Predict and generate spectra
+     * This is the main entry point for prediction
+     * @param structure - MOL file content
+     * @param options - Command line options
+     * @returns Array of generated spectra
+     */
+    predict(
+        structure: string,
+        options: Record<string, unknown>,
+    ): Promise<Spectrum[]>
+
+    /**
+     * Optional: Custom validation beyond required options
+     * @param argv - Command line arguments
+     * @returns true if valid, error message if invalid
+     */
+    validate?(argv: Record<string, unknown>): true | string
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/index.ts b/app/scripts/nmr-cli/src/prediction/engines/index.ts
new file mode 100644
index 0000000..c1bfe8c
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/index.ts
@@ -0,0 +1,5 @@
+import './nmrdb/nmrdb.engine'
+import './nmrshift/nmrshift.engine'
+
+export { engineRegistry } from './registry';
+export type { Engine } from './base';
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/checkFromTo.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/checkFromTo.ts
new file mode 100644
index 0000000..1720c0c
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/checkFromTo.ts
@@ -0,0 +1,91 @@
+import { xMinMaxValues } from "ml-spectra-processing"
+import { Experiment } from "../../base"
+import { isProton } from "../../../../utilities/isProton"
+import { Prediction1D, Prediction2D } from "nmr-processing"
+import { PredictedSpectraResult, PredictionOptions } from "../nmrdb.engine"
+
+export function checkFromTo(
+    predictedSpectra: PredictedSpectraResult,
+    inputOptions: PredictionOptions,
+) {
+    const setFromTo = (inputOptions: any, nucleus: any, fromTo: any) => {
+        inputOptions['1d'][nucleus].to = fromTo.to
+        inputOptions['1d'][nucleus].from = fromTo.from
+        if (fromTo.signalsOutOfRange) {
+            signalsOutOfRange[nucleus] = true
+        }
+    }
+
+    const { autoExtendRange, spectra } = inputOptions
+    const signalsOutOfRange: Record<string, boolean> = {}
+
+    for (const exp in predictedSpectra) {
+        const experiment = exp as Experiment
+        if (!spectra[experiment]) continue
+        if (predictedSpectra[experiment]?.signals.length === 0) continue
+
+        if (['carbon', 'proton'].includes(experiment)) {
+            const spectrum = predictedSpectra[experiment] as Prediction1D
+            const { signals, nucleus } = spectrum
+            const { from, to } = (inputOptions['1d'] as any)[nucleus]
+            const fromTo = getNewFromTo({
+                deltas: signals.map((s) => s.delta),
+                from,
+                to,
+                nucleus,
+                autoExtendRange,
+            })
+            setFromTo(inputOptions, nucleus, fromTo)
+        } else {
+            const { signals, nuclei } = predictedSpectra[experiment] as Prediction2D
+            for (const nucleus of nuclei) {
+                const axis = isProton(nucleus) ? 'x' : 'y'
+                const { from, to } = (inputOptions['1d'] as any)[nucleus]
+                const fromTo = getNewFromTo({
+                    deltas: signals.map((s) => s[axis].delta),
+                    from,
+                    to,
+                    nucleus,
+                    autoExtendRange,
+                })
+                setFromTo(inputOptions, nucleus, fromTo)
+            }
+        }
+    }
+
+    for (const nucleus of ['1H', '13C']) {
+        if (signalsOutOfRange[nucleus]) {
+            const { from, to } = (inputOptions['1d'] as any)[nucleus]
+            if (autoExtendRange) {
+                console.log(
+                    `There are ${nucleus} signals out of the range, it was extended to ${from}-${to}.`,
+                )
+            } else {
+                console.log(`There are ${nucleus} signals out of the range.`)
+            }
+        }
+    }
+}
+
+
+
+function getNewFromTo(params: {
+    deltas: number[]
+    from: number
+    to: number
+    nucleus: string
+    autoExtendRange: boolean
+}) {
+    const { deltas, nucleus, autoExtendRange } = params
+    let { from, to } = params
+    const { min, max } = xMinMaxValues(deltas)
+    const signalsOutOfRange = from > min || to < max
+
+    if (autoExtendRange && signalsOutOfRange) {
+        const spread = isProton(nucleus) ? 0.2 : 2
+        if (from > min) from = min - spread
+        if (to < max) to = max + spread
+    }
+
+    return { from, to, signalsOutOfRange }
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generateName.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generateName.ts
new file mode 100644
index 0000000..6c4f623
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generateName.ts
@@ -0,0 +1,8 @@
+export function generateName(
+    name: string,
+    options: { frequency: number | number[]; experiment: string },
+) {
+    const { frequency, experiment } = options
+    const freq = Array.isArray(frequency) ? frequency[0] : frequency
+    return name || `${experiment.toUpperCase()}_${freq}MHz`
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated1DSpectrum.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated1DSpectrum.ts
new file mode 100644
index 0000000..fe62616
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated1DSpectrum.ts
@@ -0,0 +1,71 @@
+import { getRelativeFrequency, mapRanges, signalsToRanges, signalsToXY, updateIntegralsRelativeValues } from "nmr-processing"
+import { generateName } from "./generateName"
+import { initiateDatum1D } from "../../../../parse/data/data1D/initiateDatum1D"
+import { PredictionOptions } from "../nmrdb.engine"
+
+export function generated1DSpectrum(params: {
+    options: PredictionOptions
+    spectrum: any
+    experiment: string
+    color: string
+}) {
+    const { spectrum, options, experiment, color } = params
+    const { signals, joinedSignals, nucleus } = spectrum
+
+    const {
+        name,
+        '1d': { nbPoints, lineWidth },
+        frequency: freq,
+    } = options
+
+    const SpectrumName = generateName(name, { frequency: freq, experiment })
+    const frequency = getRelativeFrequency(nucleus, {
+        frequency: freq,
+        nucleus,
+    })
+
+    const { x, y } = signalsToXY(signals, {
+        ...(options['1d'] as any)[nucleus],
+        frequency,
+        nbPoints,
+        lineWidth,
+    })
+
+    const first = x[0] ?? 0
+    const last = x.at(-1) ?? 0
+    const getFreqOffset = (freq: any) => {
+        return (first + last) * freq * 0.5
+    }
+
+    const datum = initiateDatum1D(
+        {
+            data: { x, im: null, re: y },
+            display: { color },
+            info: {
+                nucleus,
+                originFrequency: frequency,
+                baseFrequency: frequency,
+                frequencyOffset: Array.isArray(frequency)
+                    ? frequency.map(getFreqOffset)
+                    : getFreqOffset(frequency),
+                pulseSequence: 'prediction',
+                spectralWidth: Math.abs(first - last),
+                solvent: '',
+                experiment,
+                isFt: true,
+                name: SpectrumName,
+                title: SpectrumName,
+            },
+        },
+        {},
+    )
+
+    datum.ranges.values = mapRanges(
+        signalsToRanges(joinedSignals, { frequency }),
+        datum,
+    )
+    updateIntegralsRelativeValues(datum)
+
+    return datum
+}
+
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated2DSpectrum.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated2DSpectrum.ts
new file mode 100644
index 0000000..c308f1b
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/generated2DSpectrum.ts
@@ -0,0 +1,60 @@
+import { calculateRelativeFrequency, PredictionBase2D, signals2DToZ } from "nmr-processing"
+import { generateName } from "./generateName"
+import { getSpectralWidth } from "./getSpectralWidth"
+import { initiateDatum2D } from "../../../../parse/data/data2d/initiateDatum2D"
+import { adjustAlpha } from "../../../../utilities/adjustAlpha"
+import { mapZones } from "./mapZones"
+import { PredictionOptions } from "../nmrdb.engine"
+
+export function generated2DSpectrum(params: {
+    options: PredictionOptions
+    spectrum: PredictionBase2D
+    experiment: string
+    color: string
+}) {
+    const { spectrum, options, experiment, color } = params
+    const { signals, zones, nuclei } = spectrum
+    const xOption = (options['1d'] as any)[nuclei[0]]
+    const yOption = (options['1d'] as any)[nuclei[1]]
+
+    const width = nuclei[0] === nuclei[1] ? 0.02 : { x: 0.02, y: 0.2133 }
+    const frequency = calculateRelativeFrequency(nuclei, options.frequency)
+
+    const minMaxContent = signals2DToZ(signals, {
+        from: { x: xOption.from, y: yOption.from },
+        to: { x: xOption.to, y: yOption.to },
+        nbPoints: {
+            x: options['2d'].nbPoints.x,
+            y: options['2d'].nbPoints.y,
+        },
+        width,
+        factor: 3,
+    })
+
+    const SpectrumName = generateName(options.name, {
+        frequency,
+        experiment,
+    })
+
+    const spectralWidth = getSpectralWidth(experiment, options)
+    const datum = initiateDatum2D({
+        data: { rr: { ...minMaxContent, noise: 0.01 } },
+        display: {
+            positiveColor: color,
+            negativeColor: adjustAlpha(color, 40),
+        },
+        info: {
+            name: SpectrumName,
+            title: SpectrumName,
+            nucleus: nuclei,
+            originFrequency: frequency,
+            baseFrequency: frequency,
+            pulseSequence: 'prediction',
+            spectralWidth,
+            experiment,
+        },
+    })
+
+    datum.zones.values = mapZones(zones)
+    return datum
+}
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/getSpectralWidth.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/getSpectralWidth.ts
new file mode 100644
index 0000000..305fbf5
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/getSpectralWidth.ts
@@ -0,0 +1,23 @@
+import { PredictionOptions } from "../nmrdb.engine"
+
+export function getSpectralWidth(experiment: string, options: PredictionOptions) {
+    const formTo = options['1d']
+
+    switch (experiment) {
+        case 'cosy': {
+            const { from, to } = formTo['1H']
+            const diff = to - from
+            return [diff, diff]
+        }
+        case 'hsqc':
+        case 'hmbc': {
+            const proton = formTo['1H']
+            const carbon = formTo['13C']
+            const protonDiff = proton.to - proton.from
+            const carbonDiff = carbon.to - carbon.from
+            return [protonDiff, carbonDiff]
+        }
+        default:
+            return []
+    }
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/mapZones.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/mapZones.ts
new file mode 100644
index 0000000..338d790
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/core/mapZones.ts
@@ -0,0 +1,30 @@
+import { Peak2D, Signal2D, Zone } from "@zakodium/nmr-types"
+import { NMRZone } from "nmr-processing"
+
+export function mapZones(zones: NMRZone[]): Zone[] {
+    return zones.map((zone): Zone => {
+        const { signals, ...resZone } = zone
+        const newSignals = signals.map((signal): Signal2D => {
+            const { x, y, id, peaks, kind, ...resSignal } = signal
+            return {
+                ...resSignal,
+                id: id || crypto.randomUUID(),
+                kind: kind || 'signal',
+                x: { ...x, originalDelta: x.delta || 0 },
+                y: { ...y, originalDelta: y.delta || 0 },
+                peaks: peaks?.map(
+                    (peak): Peak2D => ({
+                        ...peak,
+                        id: peak.id || crypto.randomUUID(),
+                    }),
+                ),
+            }
+        })
+        return {
+            ...resZone,
+            id: crypto.randomUUID(),
+            signals: newSignals,
+            kind: 'signal',
+        }
+    })
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrdb/nmrdb.engine.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/nmrdb.engine.ts
new file mode 100644
index 0000000..ea7b90b
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrdb/nmrdb.engine.ts
@@ -0,0 +1,227 @@
+import type { Options } from 'yargs'
+import type { Spectrum } from '@zakodium/nmrium-core'
+import type {
+    Predicted,
+    PredictionBase1D,
+    PredictionBase2D,
+    PredictionOptionsByExperiment,
+} from 'nmr-processing'
+import { predict } from 'nmr-processing'
+import { Molecule } from 'openchemlib'
+
+import { defineEngine } from '../registry'
+import type { Experiment } from '../base'
+import { checkFromTo } from './core/checkFromTo'
+import { generated1DSpectrum } from './core/generated1DSpectrum'
+import { generated2DSpectrum } from './core/generated2DSpectrum'
+export type PredictedSpectraResult = Partial<
+    Record<Experiment, PredictionBase1D | PredictionBase2D>
+>
+
+export interface PredictionOptions {
+    name: string
+    frequency: number
+    '1d': {
+        '1H': { from: number; to: number }
+        '13C': { from: number; to: number }
+        nbPoints: number
+        lineWidth: number
+    }
+    '2d': {
+        nbPoints: { x: number; y: number }
+    }
+    autoExtendRange: boolean
+    spectra: Record<Experiment, boolean>
+}
+
+// ============================================================================
+// Map experiment names to prediction keys
+// ============================================================================
+
+const experimentToPredictKey: Record<string, string> = {
+    proton: 'H',
+    carbon: 'C',
+}
+
+// ============================================================================
+// HELPER FUNCTIONS
+// ============================================================================
+
+export async function predictSpectra(
+    molfile: string,
+    spectra: Record<Experiment, boolean>,
+): Promise<Predicted> {
+    const molecule = Molecule.fromMolfile(molfile)
+
+    const predictOptions: Record<string, PredictionOptionsByExperiment> = {}
+    for (const [experiment, enabled] of Object.entries(spectra)) {
+        if (!enabled) continue
+        const key = experimentToPredictKey[experiment] ?? experiment
+        predictOptions[key] = {}
+    }
+
+    return predict(molecule, { predictOptions })
+}
+
+export function generateSpectra(
+    predictedSpectra: PredictedSpectraResult,
+    options: PredictionOptions,
+    color: string,
+): Spectrum[] {
+    const clonedOptions = structuredClone(options)
+    checkFromTo(predictedSpectra, clonedOptions)
+
+    const spectra: Spectrum[] = []
+
+    for (const [experiment, spectrum] of Object.entries(predictedSpectra)) {
+        if (!clonedOptions.spectra[experiment as Experiment]) continue
+
+        switch (experiment) {
+            case 'proton':
+            case 'carbon': {
+                spectra.push(
+                    generated1DSpectrum({ spectrum, options: clonedOptions, experiment, color }),
+                )
+                break
+            }
+            case 'cosy':
+            case 'hsqc':
+            case 'hmbc': {
+                spectra.push(
+                    generated2DSpectrum({
+                        spectrum: spectrum as PredictionBase2D,
+                        options: clonedOptions,
+                        experiment,
+                        color,
+                    }),
+                )
+                break
+            }
+            default:
+                break
+        }
+    }
+
+    return spectra
+}
+
+// ============================================================================
+// ENGINE DEFINITION
+// ============================================================================
+
+export const nmrdbEngine = defineEngine({
+    id: 'nmrdb.org',
+    name: 'NMRDB.org',
+    description: 'NMRDB.org prediction engine with 1D and 2D NMR support',
+    supportedSpectra: ['proton', 'carbon', 'cosy', 'hmbc', 'hsqc'],
+
+    options: {
+        name: {
+            type: 'string',
+            description: 'Compound name',
+            default: '',
+        },
+        frequency: {
+            type: 'number',
+            description: 'NMR frequency (MHz)',
+            default: 400,
+        },
+        protonFrom: {
+            type: 'number',
+            description: 'Proton (1H) from in ppm',
+            default: -1,
+        },
+        protonTo: {
+            type: 'number',
+            description: 'Proton (1H) to in ppm',
+            default: 12,
+        },
+        carbonFrom: {
+            type: 'number',
+            description: 'Carbon (13C) from in ppm',
+            default: -5,
+        },
+        carbonTo: {
+            type: 'number',
+            description: 'Carbon (13C) to in ppm',
+            default: 220,
+        },
+        nbPoints1d: {
+            type: 'number',
+            description: '1D number of points',
+            default: 2 ** 17,
+        },
+        lineWidth: {
+            type: 'number',
+            description: '1D line width',
+            default: 1,
+        },
+        nbPoints2dX: {
+            type: 'number',
+            description: '2D spectrum X-axis points',
+            default: 1024,
+        },
+        nbPoints2dY: {
+            type: 'number',
+            description: '2D spectrum Y-axis points',
+            default: 1024,
+        },
+        autoExtendRange: {
+            type: 'boolean',
+            description: 'Auto extend range',
+            default: true,
+        },
+    } as Record<string, Options>,
+
+    requiredOptions: [],
+
+    buildPayloadOptions(argv: Record<string, unknown>): PredictionOptions {
+        const spectraObj: Record<Experiment, boolean> = {
+            carbon: false,
+            proton: false,
+            cosy: false,
+            hmbc: false,
+            hsqc: false,
+        }
+
+        for (const experiment of argv.spectra as string[]) {
+            spectraObj[experiment as Experiment] = true
+        }
+
+        return {
+            name: (argv.name as string) || '',
+            frequency: (argv.frequency as number) || 400,
+            '1d': {
+                '1H': {
+                    from: (argv.protonFrom as number) ?? -1,
+                    to: (argv.protonTo as number) ?? 12,
+                },
+                '13C': {
+                    from: (argv.carbonFrom as number) ?? -5,
+                    to: (argv.carbonTo as number) ?? 220,
+                },
+                nbPoints: (argv.nbPoints1d as number) || 2 ** 17,
+                lineWidth: (argv.lineWidth as number) || 1,
+            },
+            '2d': {
+                nbPoints: {
+                    x: (argv.nbPoints2dX as number) || 1024,
+                    y: (argv.nbPoints2dY as number) || 1024,
+                },
+            },
+            spectra: spectraObj,
+            autoExtendRange: argv.autoExtendRange !== false,
+        }
+    },
+
+    async predict(structure, options) {
+        const predictionOptions = this.buildPayloadOptions(options)
+
+        const { spectra } = await predictSpectra(
+            structure,
+            predictionOptions.spectra,
+        )
+
+        return generateSpectra(spectra, predictionOptions, 'red')
+    },
+})
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/extractInfoFromSpectra.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/extractInfoFromSpectra.ts
new file mode 100644
index 0000000..56a666d
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/extractInfoFromSpectra.ts
@@ -0,0 +1,15 @@
+import { Experiment } from "../../base";
+import { spectraTypeMap, SpectraTypeMapItem } from "./spectraTypeMap";
+
+
+
+export function extractInfoFromSpectra(spectra: Experiment[]) {
+    const info: SpectraTypeMapItem[] = [];
+    for (const experiment of spectra) {
+        const data = spectraTypeMap[experiment];
+        if (!data) continue;
+
+        info.push(data)
+    }
+    return info;
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/generatePredictedSpectrumData.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/generatePredictedSpectrumData.ts
similarity index 100%
rename from app/scripts/nmr-cli/src/prediction/generatePredictedSpectrumData.ts
rename to app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/generatePredictedSpectrumData.ts
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/getNucleusFromSpectra.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/getNucleusFromSpectra.ts
new file mode 100644
index 0000000..c23bffb
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/getNucleusFromSpectra.ts
@@ -0,0 +1,13 @@
+import { Experiment } from "../../base"
+import { spectraTypeMap } from "./spectraTypeMap"
+
+export function getNucleusFromSpectra(spectra: Experiment[]): string {
+    const nuclei = new Set<string>()
+    for (const spectrum of spectra) {
+        const entry = spectraTypeMap[spectrum]
+        if (entry) {
+            nuclei.add(entry.nucleus)
+        }
+    }
+    return nuclei.size > 0 ? [...nuclei].join(',') : '1H'
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/spectraTypeMap.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/spectraTypeMap.ts
new file mode 100644
index 0000000..729345f
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/core/spectraTypeMap.ts
@@ -0,0 +1,12 @@
+import { Experiment } from "../../base";
+
+export interface SpectraTypeMapItem {
+    type: string; nucleus: string
+}
+
+export const spectraTypeMap: Partial<Record<Experiment, SpectraTypeMapItem>> = {
+    proton: { type: 'nmr;1H;1d', nucleus: '1H' },
+    carbon:
+
+        { type: 'nmr;13C;1d', nucleus: '13C' },
+}
diff --git a/app/scripts/nmr-cli/src/prediction/engines/nmrshift/nmrshift.engine.ts b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/nmrshift.engine.ts
new file mode 100644
index 0000000..46788eb
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/nmrshift/nmrshift.engine.ts
@@ -0,0 +1,264 @@
+import type { Options } from 'yargs'
+import type { Spectrum } from '@zakodium/nmrium-core'
+import https from 'https'
+import axios from 'axios'
+
+import { defineEngine } from '../registry'
+import type { Experiment } from '../base'
+import type { GenerateSpectrumOptions, ShiftsItem } from './core/generatePredictedSpectrumData'
+import { generatePredictedSpectrumData } from './core/generatePredictedSpectrumData'
+import { extractInfoFromSpectra } from './core/extractInfoFromSpectra'
+import type { SpectraTypeMapItem } from './core/spectraTypeMap'
+
+interface NMRShiftPayload {
+    id: number
+    type: string
+    shifts: string
+    solvent: string
+}
+
+interface PredictionResponseItem {
+    id: number
+    type: string
+    statistics: {
+        accept: number
+        warning: number
+        reject: number
+        missing: number
+        total: number
+    }
+    shifts: ShiftsItem[]
+}
+
+interface PredictionResponse {
+    result: PredictionResponseItem[]
+}
+
+interface NMRShiftOptions {
+    id: number
+    shifts: string
+    solvent: string
+    spectra: Experiment[]
+}
+
+type PredictionArgs = NMRShiftOptions & GenerateSpectrumOptions
+
+// ============================================================================
+// HELPERS
+// ============================================================================
+
+function getBaseUrl(): string {
+    const url = process.env['NMR_PREDICTION_URL']
+    if (!url) {
+        throw new Error('Environment variable NMR_PREDICTION_URL is not defined.')
+    }
+    try {
+        new URL(url)
+    } catch {
+        throw new Error(`Invalid URL in NMR_PREDICTION_URL: "${url}"`)
+    }
+    return url
+}
+
+async function callPredict(
+    structure: string,
+    options: {
+        id: number
+        shifts: string
+        solvent: string
+        experiments: SpectraTypeMapItem[]
+    },
+): Promise<axios.AxiosResponse<PredictionResponse>[]> {
+    const url = getBaseUrl()
+    const { id, shifts, solvent, experiments } = options
+
+    const httpsAgent = new https.Agent({ rejectUnauthorized: false })
+
+    const requests = experiments.map((experimentInfo) => {
+        const payload: NMRShiftPayload = {
+            id,
+            type: experimentInfo.type,
+            shifts,
+            solvent,
+        }
+
+        return axios.post<PredictionResponse>(url, {
+            inputs: [payload],
+            moltxt: structure,
+        }, {
+            headers: { 'Content-Type': 'application/json' },
+            httpsAgent,
+        })
+    })
+
+    return Promise.all(requests)
+}
+
+async function predictNMR(
+    structure: string,
+    options: PredictionArgs,
+): Promise<Spectrum[]> {
+    const {
+        id = 1,
+        shifts = '1',
+        solvent = 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
+        from,
+        to,
+        nbPoints = 1024,
+        frequency = 400,
+        lineWidth = 1,
+        tolerance = 0.001,
+        peakShape = 'lorentzian',
+        spectra,
+    } = options
+
+    // Derive experiments (type + nucleus) from the --spectra list
+    const experiments = extractInfoFromSpectra(spectra)
+
+    if (experiments.length === 0) {
+        throw new Error(
+            `No supported experiments found for spectra [${spectra.join(', ')}]. ` +
+            `Supported: proton, carbon.`,
+        )
+    }
+
+    const results = await callPredict(structure, { id, shifts, solvent, experiments })
+
+    const outputSpectra: Spectrum[] = []
+
+    for (let i = 0; i < results.length; i++) {
+        const response: PredictionResponse = results[i].data
+        const experimentInfo = experiments[i]
+
+        for (const item of response.result) {
+            const data = generatePredictedSpectrumData(item.shifts, {
+                from,
+                to,
+                nbPoints,
+                lineWidth,
+                frequency,
+                tolerance,
+                peakShape,
+            })
+
+            if (!data) continue
+
+            const name = crypto.randomUUID()
+
+            outputSpectra.push({
+                id: crypto.randomUUID(),
+                data,
+                info: {
+                    isFid: false,
+                    isComplex: false,
+                    dimension: 1,
+                    originFrequency: frequency,
+                    baseFrequency: frequency,
+                    pulseSequence: '',
+                    solvent,
+                    isFt: true,
+                    name,
+                    nucleus: experimentInfo.nucleus,
+                },
+            } as unknown as Spectrum)
+        }
+    }
+
+    return outputSpectra
+}
+
+// ============================================================================
+// ENGINE DEFINITION
+// ============================================================================
+
+const SOLVENT_CHOICES = [
+    'Any',
+    'Chloroform-D1 (CDCl3)',
+    'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
+    'Methanol-D4 (CD3OD)',
+    'Deuteriumoxide (D2O)',
+    'Acetone-D6 ((CD3)2CO)',
+    'TETRACHLORO-METHANE (CCl4)',
+    'Pyridin-D5 (C5D5N)',
+    'Benzene-D6 (C6D6)',
+    'neat',
+    'Tetrahydrofuran-D8 (THF-D8, C4D4O)',
+] as const
+
+export const nmrshiftEngine = defineEngine({
+    id: 'nmrshift',
+    name: 'NMRShift',
+    description: 'NMRShift prediction engine',
+
+    supportedSpectra: ['proton', 'carbon'],
+
+    options: {
+        id: {
+            alias: 'i',
+            type: 'number',
+            description: 'Input ID',
+            default: 1,
+        },
+        shifts: {
+            type: 'string',
+            description: 'Chemical shifts',
+            default: '1',
+        },
+        solvent: {
+            type: 'string',
+            description: 'NMR solvent',
+            default: 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
+            choices: SOLVENT_CHOICES,
+        },
+        from: {
+            type: 'number',
+            description: 'From in (ppm) for spectrum generation',
+        },
+        to: {
+            type: 'number',
+            description: 'To in (ppm) for spectrum generation',
+        },
+        nbPoints: {
+            type: 'number',
+            description: 'Number of points for spectrum generation',
+            default: 1024,
+        },
+        lineWidth: {
+            type: 'number',
+            description: 'Line width for spectrum generation',
+            default: 1,
+        },
+        frequency: {
+            type: 'number',
+            description: 'NMR frequency (MHz) for spectrum generation',
+            default: 400,
+        },
+        tolerance: {
+            type: 'number',
+            description: 'Tolerance to group peaks with close shift',
+            default: 0.001,
+        },
+        peakShape: {
+            alias: 'ps',
+            type: 'string',
+            description: 'Peak shape algorithm',
+            default: 'lorentzian',
+            choices: ['gaussian', 'lorentzian'],
+        },
+    } as Record<string, Options>,
+
+    requiredOptions: ['solvent'],
+
+    buildPayloadOptions(argv: Record<string, unknown>): NMRShiftOptions {
+        return {
+            id: (argv.id as number) ?? 1,
+            shifts: (argv.shifts as string) ?? '1',
+            solvent: (argv.solvent as string) ?? 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
+            spectra: argv.spectra as Experiment[],
+        }
+    },
+
+    async predict(structure, options) {
+        return predictNMR(structure, options as unknown as PredictionArgs)
+    },
+})
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/engines/registry.ts b/app/scripts/nmr-cli/src/prediction/engines/registry.ts
new file mode 100644
index 0000000..c6ea442
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/engines/registry.ts
@@ -0,0 +1,60 @@
+import type { Engine } from './base'
+
+/**
+ * Auto-discovered engine registry
+ * Engines are automatically registered when imported
+ */
+class EngineRegistry {
+    private engines = new Map<string, Engine>()
+
+    /**
+     * Register an engine
+     * Called automatically when engine files are imported
+     */
+    register(engine: Engine): void {
+        if (this.engines.has(engine.id)) {
+            console.warn(`Engine ${engine.id} is already registered, overwriting...`)
+        }
+        this.engines.set(engine.id, engine)
+    }
+
+    /**
+     * Get an engine by ID
+     */
+    get(id: string): Engine | undefined {
+        return this.engines.get(id)
+    }
+
+    /**
+     * Get all registered engines
+     */
+    getAll(): Engine[] {
+        return Array.from(this.engines.values())
+    }
+
+    /**
+     * Get all engine IDs
+     */
+    getIds(): string[] {
+        return Array.from(this.engines.keys())
+    }
+
+    /**
+     * Check if an engine exists
+     */
+    has(id: string): boolean {
+        return this.engines.has(id)
+    }
+}
+
+// Singleton instance
+export const engineRegistry = new EngineRegistry()
+
+/**
+ * Helper function to create and auto-register an engine
+ * Just call this at the bottom of your engine file!
+ */
+export function defineEngine(engine: Engine): Engine {
+    engineRegistry.register(engine)
+    return engine
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/index.ts b/app/scripts/nmr-cli/src/prediction/index.ts
new file mode 100644
index 0000000..4041a77
--- /dev/null
+++ b/app/scripts/nmr-cli/src/prediction/index.ts
@@ -0,0 +1,251 @@
+import { Argv, CommandModule } from 'yargs'
+import { readFileSync, existsSync, writeFileSync } from 'fs'
+import { CURRENT_EXPORT_VERSION } from '@zakodium/nmrium-core'
+import { engineRegistry } from './engines'
+import type { Experiment } from './engines/base'
+
+// ============================================================================
+// STRUCTURE INPUT HANDLING
+// ============================================================================
+
+/**
+ * Resolves structure input from multiple sources:
+ * 1. File path (if file exists)
+ * 2. Stdin (if --stdin flag is used)
+ * 3. Inline MOL content (as fallback)
+ */
+function resolveStructureInput(options: {
+    structure?: string
+    stdin?: boolean
+    file?: string
+}): string {
+    // Priority 1: Explicit file flag
+    if (options.file) {
+        if (!existsSync(options.file)) {
+            throw new Error(`File not found: ${options.file}`)
+        }
+        return readFileSync(options.file, 'utf-8')
+    }
+
+    // Priority 2: Explicit stdin flag
+    if (options.stdin) {
+        return readStdinSync()
+    }
+
+    // Priority 3: Structure argument (-s flag) - ALWAYS treat as inline content
+    if (options.structure) {
+        // Do NOT check existsSync here - just return it as inline MOL content
+        return options.structure.trimEnd().replaceAll(/\\n/g, '\n')
+    }
+
+    throw new Error('No structure input provided. Use --file, --stdin, or -s')
+}
+
+/**
+ * Synchronously read from stdin
+ * This works because yargs has already parsed args, so stdin is available
+ */
+function readStdinSync(): string {
+    try {
+        // File descriptor 0 is stdin
+        return readFileSync(0, 'utf-8')
+    } catch (error) {
+        throw new Error('Failed to read from stdin. Is data being piped?')
+    }
+}
+
+// ============================================================================
+// COMMON OPTIONS
+// ============================================================================
+
+const commonOptions = {
+    engine: {
+        alias: 'e',
+        type: 'string',
+        description: 'Prediction engine',
+        demandOption: true,
+        choices: engineRegistry.getIds(),
+    },
+    spectra: {
+        type: 'array',
+        description: 'Spectra types to predict',
+        demandOption: true,
+        choices: ['proton', 'carbon', 'cosy', 'hsqc', 'hmbc'],
+    },
+    // Option 1: File path (most explicit)
+    file: {
+        alias: 'f',
+        type: 'string',
+        description: 'Path to MOL file',
+        conflicts: ['stdin', 'structure'],
+    },
+    // Option 2: Stdin flag
+    stdin: {
+        type: 'boolean',
+        description: 'Read structure from stdin',
+        conflicts: ['file', 'structure'],
+    },
+    // Option 3: Structure argument (inline MOL content only)
+    structure: {
+        alias: 's',
+        type: 'string',
+        description: 'Inline MOL content (use --file for file paths)',
+        conflicts: ['file', 'stdin'],
+    },
+    output: {
+        alias: 'o',
+        type: 'string',
+        description: 'Output file path (default: stdout)',
+    }
+} as const
+
+// ============================================================================
+// VALIDATION
+// ============================================================================
+
+function validateEngineOptions(argv: Record<string, unknown>): void {
+    const engineId = argv.engine as string
+    const spectra = argv.spectra as string[]
+    const engine = engineRegistry.get(engineId)
+
+    if (!engine) {
+        const available = engineRegistry.getIds().join(', ')
+        throw new Error(`Unknown engine "${engineId}". Available engines: ${available}`)
+    }
+
+    const unsupportedSpectra = spectra.filter(
+        (s) => !engine.supportedSpectra.includes(s as Experiment),
+    )
+
+    if (unsupportedSpectra.length > 0) {
+        throw new Error(
+            `Engine "${engineId}" does not support: ${unsupportedSpectra.join(', ')}.\n` +
+            `Supported spectra: ${engine.supportedSpectra.join(', ')}`,
+        )
+    }
+
+    const missing = engine.requiredOptions.filter((opt) => !argv[opt])
+    if (missing.length > 0) {
+        throw new Error(
+            `Engine "${engineId}" requires: ${missing.join(', ')}\n` +
+            `Usage: --${missing.join(' --')}`,
+        )
+    }
+
+    if (engine.validate) {
+        const result = engine.validate(argv)
+        if (result !== true) {
+            throw new Error(result)
+        }
+    }
+}
+
+// ============================================================================
+// MAIN PREDICTION FUNCTION
+// ============================================================================
+
+async function predictNMR(options: Record<string, unknown>): Promise<string> {
+    const engineId = options.engine as string
+    const engine = engineRegistry.get(engineId)!
+
+    // Resolve structure from input
+    const structure = resolveStructureInput({
+        structure: options.structure as string | undefined,
+        stdin: options.stdin as boolean | undefined,
+        file: options.file as string | undefined,
+    })
+
+    // DEBUG LOGGING
+    console.error('[DEBUG] Received structure:', structure ? `${structure.length} chars` : 'undefined')
+    console.error('[DEBUG] Structure type:', typeof structure)
+    console.error('[DEBUG] Structure preview:', structure?.substring(0, 100))
+
+    // Validate structure is not empty
+    if (!structure || !structure.trim()) {
+        throw new Error('Structure input is empty or undefined')
+    }
+
+    // Run prediction
+    const spectraResults = await engine.predict(structure, options)
+
+    // Build NMRium output
+    const nmrium = {
+        data: { spectra: spectraResults },
+        version: CURRENT_EXPORT_VERSION,
+    }
+    const output = JSON.stringify(nmrium)
+
+    // Handle output destination
+    if (options.output) {
+        const outputPath = options.output as string
+        writeFileSync(outputPath, output, 'utf-8')
+        console.error(`Results written to ${outputPath}`)
+    }
+
+    return output
+}
+
+// ============================================================================
+// COMMAND MODULE
+// ============================================================================
+
+export const parsePredictionCommand: CommandModule<{}, Record<string, unknown>> = {
+    command: ['predict', 'p'],
+    describe: 'Predict NMR spectrum from mol text',
+    builder: (yargs: Argv): Argv => {
+        let y = yargs.options(commonOptions)
+
+        for (const engine of engineRegistry.getAll()) {
+            y = y.options(engine.options) as Argv<any>
+        }
+
+        return y
+            .check((argv) => {
+                // Ensure at least one input method is provided
+                if (!argv.file && !argv.stdin && !argv.structure) {
+                    throw new Error(
+                        'Must provide structure input via --file, --stdin, or -s'
+                    )
+                }
+                return true
+            })
+            .example(
+                '$0 predict -e myengine --spectra proton -f molecule.mol',
+                'Predict from file path'
+            )
+            .example(
+                '$0 predict -e myengine --spectra proton --stdin < molecule.mol',
+                'Predict from stdin (redirect)'
+            )
+            .example(
+                'cat molecule.mol | $0 predict -e myengine --spectra proton --stdin',
+                'Predict from stdin (pipe)'
+            )
+            .example(
+                '$0 predict -e myengine --spectra proton -s "\\n MOL content..."',
+                'Predict using -s with inline MOL content'
+            )
+            .example(
+                '$0 predict -e myengine --spectra proton -f mol.mol -o results.json',
+                'Save output to file'
+            )
+    },
+    handler: async (argv) => {
+        // DEBUG: See ALL arguments
+        console.error('[DEBUG] Full argv:', JSON.stringify(argv, null, 2))
+        console.error('[DEBUG] argv.structure exists?', argv.structure !== undefined)
+        console.error('[DEBUG] argv.engine:', argv.engine)
+        console.error('[DEBUG] argv.spectra:', argv.spectra)
+
+        try {
+            validateEngineOptions(argv)
+            const output = await predictNMR(argv)
+            console.log(output)
+        } catch (error) {
+            console.error('Error:', error instanceof Error ? error.message : String(error))
+            console.error('Error stack:', error instanceof Error ? error.stack : '')
+            process.exit(1)
+        }
+
+    },
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/prediction/parsePredictionCommand.ts b/app/scripts/nmr-cli/src/prediction/parsePredictionCommand.ts
deleted file mode 100644
index 4387a18..0000000
--- a/app/scripts/nmr-cli/src/prediction/parsePredictionCommand.ts
+++ /dev/null
@@ -1,248 +0,0 @@
-import { Argv, CommandModule, Options } from 'yargs'
-import {
-  generatePredictedSpectrumData,
-  GenerateSpectrumOptions,
-  ShiftsItem,
-} from './generatePredictedSpectrumData'
-import { CURRENT_EXPORT_VERSION } from '@zakodium/nmrium-core'
-
-import https from 'https'
-import axios from 'axios'
-
-interface PredictionParameters {
-  molText: string
-  id: number
-  type: string
-  shifts: string
-  solvent: string
-  nucleus: string
-}
-
-const predictionOptions: { [key in keyof GenerateSpectrumOptions]: Options } = {
-  from: {
-    type: 'number',
-    description: 'From in (ppm)',
-  },
-  to: {
-    type: 'number',
-    description: 'To in (ppm)',
-  },
-  nbPoints: {
-    type: 'number',
-    description: 'Number of points',
-    default: 2 ** 18, // 256k points
-  },
-  lineWidth: {
-    type: 'number',
-    description: 'Line width',
-    default: 1,
-  },
-  frequency: {
-    type: 'number',
-    description: 'NMR frequency (MHz)',
-    default: 400,
-  },
-  tolerance: {
-    type: 'number',
-    description: 'Tolerance',
-    default: 0.001,
-  },
-  peakShape: {
-    alias: 'ps',
-    type: 'string',
-    description: 'Peak shape algorithm',
-    default: 'lorentzian',
-    choices: ['gaussian', 'lorentzian'],
-  },
-} as const
-
-const nmrOptions: { [key in keyof PredictionParameters]: Options } = {
-  id: {
-    alias: 'i',
-    type: 'number',
-    description: 'Input ID',
-    default: 1,
-  },
-  type: {
-    alias: 't',
-    type: 'string',
-    description: 'NMR type',
-    default: 'nmr;1H;1d',
-    choices: ['nmr;1H;1d', 'nmr;13C;1d'],
-  },
-  shifts: {
-    alias: 's',
-    type: 'string',
-    description: 'Chemical shifts',
-    default: '1',
-  },
-  solvent: {
-    type: 'string',
-    description: 'NMR solvent',
-    default: 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
-    choices: [
-      'Any',
-      'Chloroform-D1 (CDCl3)',
-      'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)',
-      'Methanol-D4 (CD3OD)',
-      'Deuteriumoxide (D2O)',
-      'Acetone-D6 ((CD3)2CO)',
-      'TETRACHLORO-METHANE (CCl4)',
-      'Pyridin-D5 (C5D5N)',
-      'Benzene-D6 (C6D6)',
-      'neat',
-      'Tetrahydrofuran-D8 (THF-D8, C4D4O)',
-    ],
-  },
-  molText: {
-    alias: 'm',
-    type: 'string',
-    description: 'MOL file content',
-    requiresArg: true,
-  },
-  nucleus: {
-    alias: 'n',
-    type: 'string',
-    description: 'Predicted nucleus',
-    requiresArg: true,
-    choices: ['1H', '13C'],
-  },
-} as const
-
-interface PredictionResponseItem {
-  id: number
-  type: string
-  statistics: {
-    accept: number
-    warning: number
-    reject: number
-    missing: number
-    total: number
-  }
-  shifts: ShiftsItem[]
-}
-interface PredictionResponse {
-  result: PredictionResponseItem[]
-}
-
-async function predictNMR(options: PredictionArgs): Promise<void> {
-  const url = process.env['NMR_PREDICTION_URL']
-
-  if (!url) {
-    throw new Error('Environment variable NMR_PREDICTION_URL is not defined.')
-  }
-
-  try {
-    new URL(url).toString()
-  } catch {
-    throw new Error(`Invalid URL in NMR_PREDICTION_URL: "${url}"`)
-  }
-
-  try {
-    const {
-      id,
-      type,
-      shifts,
-      solvent,
-      from,
-      to,
-      nbPoints = 2 ** 18, // 256K
-      frequency = 400,
-      lineWidth = 1,
-      tolerance = 0.001,
-      molText,
-      nucleus,
-      peakShape = 'lorentzian',
-    } = options
-
-    const payload: any = {
-      inputs: [
-        {
-          id,
-          type,
-          shifts,
-          solvent,
-        },
-      ],
-      moltxt: molText.replaceAll(/\\n/g, '\n'),
-    }
-
-    const httpsAgent = new https.Agent({
-      rejectUnauthorized: false,
-    })
-
-    // Axios POST request with httpsAgent
-    const response = await axios.post(url, payload, {
-      headers: {
-        'Content-Type': 'application/json',
-      },
-      httpsAgent,
-    })
-
-    const responseResult: PredictionResponse = response.data
-    const spectra = []
-
-    for (const result of responseResult.result) {
-      const name = crypto.randomUUID()
-      const data = generatePredictedSpectrumData(result.shifts, {
-        from,
-        to,
-        nbPoints,
-        lineWidth,
-        frequency,
-        tolerance,
-        peakShape,
-      })
-
-      const info = {
-        isFid: false,
-        isComplex: false,
-        dimension: 1,
-        originFrequency: frequency,
-        baseFrequency: frequency,
-        pulseSequence: '',
-        solvent,
-        isFt: true,
-        name,
-        nucleus,
-      }
-
-      spectra.push({
-        id: crypto.randomUUID(),
-        data,
-        info,
-      })
-    }
-
-    const nmrium = { data: { spectra }, version: CURRENT_EXPORT_VERSION }
-    console.log(JSON.stringify(nmrium, null, 2))
-  } catch (error) {
-    console.error(
-      'Error:',
-      error instanceof Error ? error.message : String(error)
-    )
-
-    if (axios.isAxiosError(error) && error.response) {
-      console.error('Response data:', error.response.data)
-    } else if (error instanceof Error && error.cause) {
-      console.error('Network Error:', error.cause)
-    }
-  }
-}
-
-type PredictionArgs = PredictionParameters & GenerateSpectrumOptions
-
-// Define the prediction string command
-export const parsePredictionCommand: CommandModule<{}, PredictionArgs> = {
-  command: ['predict', 'p'],
-  describe: 'Predict NMR spectrum from mol text',
-  builder: (yargs: Argv<{}>): Argv<PredictionArgs> => {
-    return yargs.options({
-      ...nmrOptions,
-      ...predictionOptions,
-    }) as Argv<PredictionArgs>
-  },
-  handler: async argv => {
-    await predictNMR(argv)
-  },
-}
diff --git a/app/scripts/nmr-cli/src/utilities/adjustAlpha.ts b/app/scripts/nmr-cli/src/utilities/adjustAlpha.ts
new file mode 100644
index 0000000..9223381
--- /dev/null
+++ b/app/scripts/nmr-cli/src/utilities/adjustAlpha.ts
@@ -0,0 +1,10 @@
+function percentToHex(p: number): string {
+    const percent = Math.max(0, Math.min(100, p));
+    const intValue = Math.round((percent / 100) * 255);
+    const hexValue = intValue.toString(16);
+    return percent === 100 ? '' : hexValue.padStart(2, '0');
+}
+
+export function adjustAlpha(color: string, factor: number): string {
+    return color + percentToHex(factor);
+}
\ No newline at end of file
diff --git a/app/scripts/nmr-cli/src/utilities/isProton.ts b/app/scripts/nmr-cli/src/utilities/isProton.ts
new file mode 100644
index 0000000..ad8c5e9
--- /dev/null
+++ b/app/scripts/nmr-cli/src/utilities/isProton.ts
@@ -0,0 +1,3 @@
+export function isProton(nucleus: string) {
+    return nucleus === '1H';
+}
diff --git a/docker-compose.yml b/docker-compose.yml
index baabbd4..4f62bc9 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -28,12 +28,14 @@ services:
     env_file:
       - ./.env
   nmr-load-save:
-    #build: ./app/scripts/nmr-cli
+    # build: ./app/scripts/nmr-cli
     image: nfdi4chem/nmr-cli:dev-latest
     entrypoint: /bin/sh
     stdin_open: true
     tty: true
     container_name: nmr-converter
+    volumes:
+         - shared-data:/shared 
   nmr-respredict:
     #build: ./app/scripts/nmr-respredict
     image: nfdi4chem/nmr-respredict:dev-latest
diff --git a/package-lock.json b/package-lock.json
index 9d5820d..e581cdc 100644
--- a/package-lock.json
+++ b/package-lock.json
@@ -120,6 +120,7 @@
       "version": "4.19.1",
       "resolved": "https://registry.npmjs.org/@algolia/client-search/-/client-search-4.19.1.tgz",
       "integrity": "sha512-mBecfMFS4N+yK/p0ZbK53vrZbL6OtWMk8YmnOv1i0LXx4pelY8TFhqKoTit3NPVPwoSNN0vdSN9dTu1xr1XOVw==",
+      "peer": true,
       "dependencies": {
         "@algolia/client-common": "4.19.1",
         "@algolia/requester-common": "4.19.1",
@@ -991,6 +992,7 @@
       "version": "4.19.1",
       "resolved": "https://registry.npmjs.org/algoliasearch/-/algoliasearch-4.19.1.tgz",
       "integrity": "sha512-IJF5b93b2MgAzcE/tuzW0yOPnuUyRgGAtaPv5UUywXM8kzqfdwZTO4sPJBzoGz1eOy6H9uEchsJsBFTELZSu+g==",
+      "peer": true,
       "dependencies": {
         "@algolia/cache-browser-local-storage": "4.19.1",
         "@algolia/cache-common": "4.19.1",
@@ -1123,6 +1125,7 @@
           "url": "https://github.com/sponsors/ai"
         }
       ],
+      "peer": true,
       "dependencies": {
         "caniuse-lite": "^1.0.30001517",
         "electron-to-chromium": "^1.4.477",
@@ -1342,6 +1345,7 @@
       "version": "7.5.2",
       "resolved": "https://registry.npmjs.org/focus-trap/-/focus-trap-7.5.2.tgz",
       "integrity": "sha512-p6vGNNWLDGwJCiEjkSK6oERj/hEyI9ITsSwIUICBoKLlWiTWXJRfQibCwcoi50rTZdbi87qDtUlMCmQwsGSgPw==",
+      "peer": true,
       "dependencies": {
         "tabbable": "^6.2.0"
       }
@@ -1713,6 +1717,7 @@
           "url": "https://github.com/sponsors/ai"
         }
       ],
+      "peer": true,
       "dependencies": {
         "nanoid": "^3.3.6",
         "picocolors": "^1.0.0",
@@ -2009,6 +2014,7 @@
       "version": "3.3.3",
       "resolved": "https://registry.npmjs.org/tailwindcss/-/tailwindcss-3.3.3.tgz",
       "integrity": "sha512-A0KgSkef7eE4Mf+nKJ83i75TMyq8HqY3qmFIJSWy8bNt0v1lG7jUcpGpoTFxAwYcWOphcTBLPPJg+bDfhDf52w==",
+      "peer": true,
       "dependencies": {
         "@alloc/quick-lru": "^5.2.0",
         "arg": "^5.0.2",
@@ -2126,6 +2132,7 @@
       "version": "4.4.8",
       "resolved": "https://registry.npmjs.org/vite/-/vite-4.4.8.tgz",
       "integrity": "sha512-LONawOUUjxQridNWGQlNizfKH89qPigK36XhMI7COMGztz8KNY0JHim7/xDd71CZwGT4HtSRgI7Hy+RlhG0Gvg==",
+      "peer": true,
       "dependencies": {
         "esbuild": "^0.18.10",
         "postcss": "^8.4.26",
@@ -2180,6 +2187,7 @@
       "version": "1.0.0-beta.7",
       "resolved": "https://registry.npmjs.org/vitepress/-/vitepress-1.0.0-beta.7.tgz",
       "integrity": "sha512-P9Rw+FXatKIU4fVdtKxqwHl6fby8E/8zE3FIfep6meNgN4BxbWqoKJ6yfuuQQR9IrpQqwnyaBh4LSabyll6tWg==",
+      "peer": true,
       "dependencies": {
         "@docsearch/css": "^3.5.1",
         "@docsearch/js": "^3.5.1",
@@ -2213,6 +2221,7 @@
       "version": "3.3.4",
       "resolved": "https://registry.npmjs.org/vue/-/vue-3.3.4.tgz",
       "integrity": "sha512-VTyEYn3yvIeY1Py0WaYGZsXnz3y5UnGi62GjVEqvEGPl6nxbOrCXbVOTQWBEJUqAyTUk2uJ5JLVnYJ6ZzGbrSw==",
+      "peer": true,
       "dependencies": {
         "@vue/compiler-dom": "3.3.4",
         "@vue/compiler-sfc": "3.3.4",
@@ -2332,6 +2341,7 @@
       "version": "4.19.1",
       "resolved": "https://registry.npmjs.org/@algolia/client-search/-/client-search-4.19.1.tgz",
       "integrity": "sha512-mBecfMFS4N+yK/p0ZbK53vrZbL6OtWMk8YmnOv1i0LXx4pelY8TFhqKoTit3NPVPwoSNN0vdSN9dTu1xr1XOVw==",
+      "peer": true,
       "requires": {
         "@algolia/client-common": "4.19.1",
         "@algolia/requester-common": "4.19.1",
@@ -2824,6 +2834,7 @@
       "version": "4.19.1",
       "resolved": "https://registry.npmjs.org/algoliasearch/-/algoliasearch-4.19.1.tgz",
       "integrity": "sha512-IJF5b93b2MgAzcE/tuzW0yOPnuUyRgGAtaPv5UUywXM8kzqfdwZTO4sPJBzoGz1eOy6H9uEchsJsBFTELZSu+g==",
+      "peer": true,
       "requires": {
         "@algolia/cache-browser-local-storage": "4.19.1",
         "@algolia/cache-common": "4.19.1",
@@ -2914,6 +2925,7 @@
       "version": "4.21.10",
       "resolved": "https://registry.npmjs.org/browserslist/-/browserslist-4.21.10.tgz",
       "integrity": "sha512-bipEBdZfVH5/pwrvqc+Ub0kUPVfGUhlKxbvfD+z1BDnPEO/X98ruXGA1WP5ASpAFKan7Qr6j736IacbZQuAlKQ==",
+      "peer": true,
       "requires": {
         "caniuse-lite": "^1.0.30001517",
         "electron-to-chromium": "^1.4.477",
@@ -3072,6 +3084,7 @@
       "version": "7.5.2",
       "resolved": "https://registry.npmjs.org/focus-trap/-/focus-trap-7.5.2.tgz",
       "integrity": "sha512-p6vGNNWLDGwJCiEjkSK6oERj/hEyI9ITsSwIUICBoKLlWiTWXJRfQibCwcoi50rTZdbi87qDtUlMCmQwsGSgPw==",
+      "peer": true,
       "requires": {
         "tabbable": "^6.2.0"
       }
@@ -3331,6 +3344,7 @@
       "version": "8.4.27",
       "resolved": "https://registry.npmjs.org/postcss/-/postcss-8.4.27.tgz",
       "integrity": "sha512-gY/ACJtJPSmUFPDCHtX78+01fHa64FaU4zaaWfuh1MhGJISufJAH4cun6k/8fwsHYeK4UQmENQK+tRLCFJE8JQ==",
+      "peer": true,
       "requires": {
         "nanoid": "^3.3.6",
         "picocolors": "^1.0.0",
@@ -3504,6 +3518,7 @@
       "version": "3.3.3",
       "resolved": "https://registry.npmjs.org/tailwindcss/-/tailwindcss-3.3.3.tgz",
       "integrity": "sha512-A0KgSkef7eE4Mf+nKJ83i75TMyq8HqY3qmFIJSWy8bNt0v1lG7jUcpGpoTFxAwYcWOphcTBLPPJg+bDfhDf52w==",
+      "peer": true,
       "requires": {
         "@alloc/quick-lru": "^5.2.0",
         "arg": "^5.0.2",
@@ -3587,6 +3602,7 @@
       "version": "4.4.8",
       "resolved": "https://registry.npmjs.org/vite/-/vite-4.4.8.tgz",
       "integrity": "sha512-LONawOUUjxQridNWGQlNizfKH89qPigK36XhMI7COMGztz8KNY0JHim7/xDd71CZwGT4HtSRgI7Hy+RlhG0Gvg==",
+      "peer": true,
       "requires": {
         "esbuild": "^0.18.10",
         "fsevents": "~2.3.2",
@@ -3598,6 +3614,7 @@
       "version": "1.0.0-beta.7",
       "resolved": "https://registry.npmjs.org/vitepress/-/vitepress-1.0.0-beta.7.tgz",
       "integrity": "sha512-P9Rw+FXatKIU4fVdtKxqwHl6fby8E/8zE3FIfep6meNgN4BxbWqoKJ6yfuuQQR9IrpQqwnyaBh4LSabyll6tWg==",
+      "peer": true,
       "requires": {
         "@docsearch/css": "^3.5.1",
         "@docsearch/js": "^3.5.1",
@@ -3628,6 +3645,7 @@
       "version": "3.3.4",
       "resolved": "https://registry.npmjs.org/vue/-/vue-3.3.4.tgz",
       "integrity": "sha512-VTyEYn3yvIeY1Py0WaYGZsXnz3y5UnGi62GjVEqvEGPl6nxbOrCXbVOTQWBEJUqAyTUk2uJ5JLVnYJ6ZzGbrSw==",
+      "peer": true,
       "requires": {
         "@vue/compiler-dom": "3.3.4",
         "@vue/compiler-sfc": "3.3.4",